ContaminantDB: Showing structure for CHEM050328: 5-chloro-2-phenyl-1,1'-biphenyl

14452532
  -OEChem-10111917153D

32 34  0     0  0  0  0  0  0999 V2000
    5.0696   -0.0134   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.3184    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    1.0183    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -1.4036   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.3898    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -0.6376   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    2.0335    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.3789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -1.9222    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -1.9210   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    1.5688   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    1.5685    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.9649    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -2.9637   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    1.9265   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.9262    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    2.1052   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -1.6784   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    3.0810    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    2.5169   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -1.5277    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.5256   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.4337   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.4332    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -3.3710    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.3690   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.0656   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    2.0651    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -4.2972   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    2.3835   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  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>
14452532

> <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 -0.15
7 -0.15
8 0.18
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>
00DC873400000001

> <PUBCHEM_MMFF94_ENERGY>
64.7836

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17978804719641085140
11421498 54 17416124967588119849
11578080 2 17058074760662728738
116883 192 18195809789292142806
12035758 1 17982477930824768786
12422481 6 18122658095696851707
12643181 29 18269565941009141646
12715332 25 18339641140486082288
12730499 353 17972879164545061741
12788726 201 18193265510853673890
13052359 8 18408880737397890842
13132413 78 17187862341919552873
13134695 92 17405424889477247095
13140716 1 18122913297815241059
13149001 5 18054820332675526542
13681431 1 17185583625171088853
14866123 147 18335416855462462266
15309172 13 18337112241819539712
16945 1 18338517559376289222
17138139 8 17841390926915635653
17357779 13 17908975857184380119
17980427 23 16009330707556884733
19591789 44 18336828567766624558
20602899 9 16272204172313433310
20645477 70 17905317430476570093
20739085 24 17833010251472895232
21041028 32 17976830009827455411
21160774 45 18409447029173413653
21197605 99 18266760115941080387
21524375 3 18337391539205126560
22182313 1 17988102040433150854
23419403 2 16983268215762008591
23558518 356 18043250352389785832
23559900 14 18343864395504548644
238 59 17901077764984067565
25147074 1 18187927361159357036
2748010 2 18121242916298382539
283562 15 17905041809492557608
298252 57 16916495952564958757
3060560 45 18191579753195796220
350125 39 18050855708732085384
352729 6 18271815622474995252
4340502 62 18269287772671750649
5364581 5 15236916839735750843
6438718 38 17986964127165229127
6669772 16 18194967340448458902
7164475 11 18193275428238959396
7364860 26 17691407412726460625
81228 2 18046618173057785424
8272917 22 17908707229062110573
9981440 41 16696346430642129600

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
5.67
4.1
1.23
6.56
3.31
0
-3.2
0
-3.83
0
-0.88
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.747

> <PUBCHEM_SHAPE_VOLUME>
202.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM050328: 5-chloro-2-phenyl-1,1'-biphenyl

Structure for CHEM050328: 5-chloro-2-phenyl-1,1'-biphenyl