ContaminantDB: Showing structure for CHEM005608: 2-ETHYL-2-HEPTENAL

6435838
  -OEChem-10091915323D

26 25  0     0  0  0  0  0  0999 V2000
   -3.6912   -0.5363   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.4265   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.4167    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    0.1285    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.9327    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.2646    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.1334    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.1576   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.1702   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.0129   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -1.4493   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.1757   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -1.0584    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.5963    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    1.1451    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.4853    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.9548   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    1.3593    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    1.2257    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    0.7919   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491    0.5563   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -0.8484   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.0051   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.1751   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    2.1430   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -2.0413   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
60
34
86
82
72
40
7
61
78
64
46
81
52
51
16
37
79
3
50
65
83
84
77
25
13
45
88
55
75
2
48
53
15
54
30
70
87
42
28
4
80
59
68
26
43
14
47
69
32
8
11
24
49
56
38
66
39
27
20
85
21
29
58
73
36
63
62
9
76
35
57
19
5
33
17
31
10
12
6
71
41
67
44
18
23
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
17 0.15
26 0.06
3 0.14
5 -0.29
6 -0.12
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006233FE00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2007

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15068616097850855878
12162725 195 18261115171202965908
124424 183 12757146892164830134
12897270 3 18413101779627114827
12932764 1 17989198240303505034
14577589 140 11743845754697984531
15310529 11 18060134302115675982
15775835 57 18262523576451668744
17802600 8 18410288138531471184
187816 3 18186798110666190675
1986462 14 18131358475324965838
20300324 65 18412267250670807044
20711983 171 18337674109788920380
20828058 44 8862940555461390020
20871999 31 18338501041671080415
21293036 1 18260544554110571895
22169311 14 11241972603169478198
228727 97 18261106366013574739
22926399 37 17676206900510912804
22959321 54 18115311201997236316
22959321 60 12324540782752917102
23048698 100 16805316691761013312
23380061 50 12251904810837990294
23402539 116 18411410743702460910
23552423 10 18120366558476705299
23557571 272 18131360682653624740
3248919 1 17603592902540449954

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.9
1.49
0.87
6.32
0.92
0.04
-0.2
-1.91
-1.29
-0.13
0.11
0.02
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.89

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005608: 2-ETHYL-2-HEPTENAL

Structure for CHEM005608: 2-ETHYL-2-HEPTENAL