ContaminantDB: Showing structure for CHEM050326: 3-chloro-2-phenyl-1,1'-biphenyl

179581
  -OEChem-10111917153D

32 34  0     0  0  0  0  0  0999 V2000
    3.7960   -0.3762   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.3951    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    1.3641    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.0159    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.7778    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    2.7184    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    2.1308   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    3.1011   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.6829   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.6831    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.8441   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.8447    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -3.0348   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -3.0350    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    0.5059   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.5063    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -3.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    0.3370   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    3.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    2.4471   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    4.1546   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.1702   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.1706    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.9724   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.9734    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.5610   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -3.5613    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    0.3738   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.3744    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -4.7633   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    0.0734   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 6 7 8 9 rings
6 4 10 11 14 15 18 rings
6 5 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002BD7D00000001

> <PUBCHEM_MMFF94_ENERGY>
66.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17616233798583210812
1100329 8 18338226163563162778
11578080 2 16232526972433257494
11582403 64 16089462109903828205
11680986 33 18196377133456173584
12035758 1 18268454437125286506
12553582 1 17619074928129022751
12730499 353 18260820498140135477
13083527 12 17903050266952846298
13140716 1 18410857697843163593
13149001 5 18196679464699070156
13965767 371 16624096125531948737
14178342 30 18271243798945217049
14790565 3 18339377275002905596
15209289 33 18272940392684009328
15309172 13 18337674216962999945
16945 1 18338797819019842304
17138139 8 17411588666248549879
19591789 44 18336826506177054239
20028762 73 18201439237403533671
20645477 70 18338507552846411917
20739085 24 18191611720748812544
20905425 154 17764589820424326710
21160774 45 17833549372867928903
21197605 99 17977965788940307915
21236236 1 17617659199888071756
21421861 104 17903084326080368689
21524375 3 18337389456140667754
21731516 1 17691133630247362071
2334 1 18266740379479391796
23419403 2 15083635461230734756
23557571 272 16613908995914096630
23558518 356 17467063485692603536
238 59 18046312371829156117
257057 1 17544177299539877575
2748010 2 18263660608771025496
3060560 45 18336535079761041109
34934 24 17836094368149796080
350125 39 17113543073822906768
4340502 62 18339937012689028675
5364581 5 16463019725242593042
589210 1 17905045107800463936
6438718 38 17339299122021895607
7364860 26 18267305322445266531
81228 2 17470440106927589825
8272917 22 18341056220820909677

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
4.96
4.09
1.23
2.41
2.68
0
-2.54
0
-2.22
0
0.65
0.52
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.29

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM050326: 3-chloro-2-phenyl-1,1'-biphenyl

Structure for CHEM050326: 3-chloro-2-phenyl-1,1'-biphenyl