ContaminantDB: Showing structure for CHEM044645: 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid

4685477
  -OEChem-10101915543D

28 28  0     1  0  0  0  0  0999 V2000
    5.0315   -0.7280   -0.3032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -1.5316   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.3999    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -1.2086    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    3.4019   -0.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -0.1971    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4444    1.0777   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.4561   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.3322    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.9731    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.1909   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.3433    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.3816   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.0967    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.0675   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.5763   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -0.1059    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    1.0572   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.1624   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.6010   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.3588    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.3818    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    0.6710   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -1.6011    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.4717   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    3.3293   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    4.3030   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -1.4822   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4685477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
13
54
51
3
47
67
37
58
64
57
22
65
53
55
44
7
52
59
50
61
63
10
66
26
28
42
15
60
45
43
49
2
14
31
68
46
40
6
41
24
48
25
19
20
39
23
38
36
17
16
30
34
11
32
21
56
18
27
12
29
8
35
9
33
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 0.57
13 0.66
14 -0.15
15 -0.15
16 0.18
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.37
28 0.5
3 -0.57
4 -0.57
5 -0.8
6 0.14
7 0.06
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 4 13 anion
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00477EA500000001

> <PUBCHEM_MMFF94_ENERGY>
37.8275

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18409722997791561019
13538477 17 18189330165374462720
13583140 156 17629734831279416898
14181834 199 17771053093237843837
15490181 8 17547564886428140611
15775835 57 17973169422439495232
15848700 24 18200581596953249695
15906896 17 17972609792326696713
16752209 62 18336252458233901023
16945 1 18265042535999827552
18222031 100 18059000808928427607
18410436 195 18270677692259164057
19868273 325 18412825793739706805
200 152 18113899372773595990
20097449 115 18339081600647146681
20361792 2 18342170124493678695
20510252 161 18412545375504396722
20600515 1 18058463143125230599
20711985 327 18059294378501050695
21296965 67 18410855503383809407
21339142 36 18341323440278802285
21524375 3 17612597717582322560
22094290 60 18341334414189340198
22112679 90 18267607795517392609
228727 97 18188224172714760254
23402539 116 18341892991454623726
23419403 2 18055604404367031501
23526113 38 17679870589414029827
23557571 272 18201443554018771124
23559900 14 18270389478927165490
23598294 1 18339638932361384498
2748010 2 18268125699943510297
305870 269 8789792271136610375
3286 77 16271918367593163938
6049 1 17846203428985631210
6442390 28 17268374733698870033
68521 5 18409445860668022045
7364860 26 17768528644552337715
81228 2 18341062808788831169

> <PUBCHEM_SHAPE_MULTIPOLES>
308.55
6.75
2.56
1.16
3.9
2.78
0.07
-4.28
-0.97
-2.47
0.11
0
0
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.947

> <PUBCHEM_SHAPE_VOLUME>
179.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044645: 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid

Structure for CHEM044645: 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid