ContaminantDB: Showing structure for CHEM019681: (5-Chloro-2-hydroxyphenyl)phenylmethanone

6799
  -OEChem-10091914233D

25 26  0     0  0  0  0  0  0999 V2000
    3.7978    2.3865    0.6666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -2.3609   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.2545    1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.3580    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.0682    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.5897    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -1.2559   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.7623    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.6784   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.3147    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -1.0219   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.9963    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.1041   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.1786   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    0.1855    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.9321   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.4519    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.8937   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -0.8935    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -1.7126   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    0.2739   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    1.7599   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -0.0062    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.3214   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -2.4149   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6799

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.57
4 0.09
5 0.09
6 0.4
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 7 8 11 12 13 rings
6 5 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00001A8F00000002

> <PUBCHEM_MMFF94_ENERGY>
51.4639

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14189576372654711697
10498660 4 17531245003078546797
10608611 8 18335137574817919813
10646746 165 17676485021171081500
10751810 167 15554447405517464189
10871710 139 16533989442581310452
11031198 65 18343867714264054844
11132069 177 18113620127064104141
11543360 7 18060410335722055717
11715629 250 18261105266670862325
11725454 13 18265876129349656064
12119455 92 18340196475473173720
12236239 1 16486980570042901776
12251169 10 11963400643147623345
12730499 353 18410863140104869059
13134695 92 18121484770776910942
13764800 53 17095818615870304473
14115302 16 16487252153604552006
14739800 52 16879357925299135780
15219456 202 18408888433831351793
15375462 478 13767920213280301183
16752209 62 14763789594927238363
16945 1 18200313217015293682
1813 80 16914272671940676958
18186145 218 18334864878764677921
19422 9 16702025257711497943
19786989 88 18343297063576702999
19862831 5 16702024179368855324
20361792 2 14979662274485277881
20645476 183 16558746858130097117
20645477 70 18060144206241663022
20671657 53 17699013890092070454
21499 59 18059291071323413836
21639500 275 18060138764823936936
21947302 44 18410573959692857888
22802520 49 18192998114573952997
23382010 3 17417519345441250538
23402539 116 17821727247314877774
23557571 272 17968394415180382947
23559900 14 17821734901458321534
23598291 2 16845029912999371825
25 1 18131354145860956800
2748010 2 18127709320807787622
3060560 45 18201998802921887846
3082319 5 17275385387114018129
474 4 18059289984686593504
5939293 188 17531252793780223292
633830 44 17703244965232658216
7364860 26 17533766105694274899
74978 22 14476378457927770149
77492 1 16486982764634131066
7832392 63 17698172742058441872
81228 2 17535772989277159547
8272917 22 17559410058749744415

> <PUBCHEM_SHAPE_MULTIPOLES>
319.4
7.19
1.82
1.39
1.86
0.02
-0.14
3.61
0.92
-1.69
0.16
0.4
-0.2
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.953

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019681: (5-Chloro-2-hydroxyphenyl)phenylmethanone

Structure for CHEM019681: (5-Chloro-2-hydroxyphenyl)phenylmethanone