ContaminantDB: Showing structure for CHEM027529: 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one

45783180
  -OEChem-09042105183D

41 42  0     0  0  0  0  0  0999 V2000
    0.6207    1.8412   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -3.6290   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    2.0057    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.5865   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    2.5534    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.6877    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.5031    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.0761   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    2.3066    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.4331   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    1.6589    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.0899   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -0.2927    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.6943    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.4588   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.4784   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -1.6811    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -2.2741   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    0.0818    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -2.0712    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -1.3009    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3134    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.4671   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.5861   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.0343   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.1250    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    3.6368    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.3152    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.2187    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    2.6972   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    1.2682    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.5171   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    0.1575    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    1.7722    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.0696   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.9344   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -2.2899    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.6815    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -3.1479    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -1.7778    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -4.0199    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45783180

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
28
51
57
82
88
119
24
92
3
108
22
109
41
73
5
19
68
83
37
85
15
101
84
113
96
65
80
61
18
103
11
95
117
42
59
13
55
74
79
54
58
77
23
106
7
40
33
76
52
94
6
89
71
112
91
64
75
116
38
46
8
47
27
110
100
93
29
104
14
78
99
70
16
49
63
98
120
34
25
105
31
2
44
36
10
53
114
72
45
97
87
32
66
60
62
118
111
86
26
90
4
115
67
20
9
21
43
48
17
39
50
56
12
35
102
81
30
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.49
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.45
5 0.14
6 0.06
7 -0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 7 12 13 16 17 18 rings
6 8 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
02BA988C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.1634

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17915998267439243143
10939801 23 18198060477342067134
12174731 88 17900531290251510618
12422481 6 17988639637047288238
12523318 42 18272654502338864225
12616971 3 17749120958478577380
12633257 1 16056602122596633741
12990986 174 18341333400482028359
13167823 11 18409169870507109528
13899415 180 17385443224052813668
14211702 104 18335990804810979218
14251732 16 18412823608366679648
14251751 18 18342176678523854920
14429380 30 18194682802938552215
14461889 52 18271514369854180938
14844126 61 18343863316866227881
14848178 5 18334290985387411236
14950920 106 17131551760046010267
15183329 4 10665228138348753536
15348495 7 18131064922842671256
15728490 83 18261682553421193483
16110190 28 18343309171305671465
16994733 274 14116410321779880633
17349148 13 17676496025235989920
17780758 139 18412824672864317693
17857418 61 18409446964722504384
17913733 40 16056595414126918950
18927931 339 18343868805402084565
20281389 69 10231751185061308316
20843269 155 18339358690051304598
21403212 168 18270976644412643505
21673915 165 18412263904843882150
22061861 79 14707213184711662256
23402539 116 17676490501808203772
23428019 142 17313387858986835611
23559900 14 18341320167598775049
25122255 55 18339086990931544302
312425 54 18200032820518402056
339767 52 18410006624493463829
4015057 19 17095818706086320996
4073 2 18342176623074343232
484985 159 18409722968327780639
5104073 3 18202285822511973920
531348 171 17314781902159733436
5364581 5 17988349468714087184
559249 180 18261675883663425537
5924683 9 18412544284266491080
6431902 208 18410008870587831830
7495541 125 18059850667430019640
7970288 3 18194402419068144675
9953998 17 18272647909811932936

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
16.83
3.17
1.13
19.22
1.26
0.11
9.33
-3.96
-4.19
-0.04
-0.46
-0.06
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.436

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027529: 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one

Structure for CHEM027529: 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one