ContaminantDB: Showing structure for CHEM045305: chlorodiphenylphosphine

66180
  -OEChem-10101916173D

24 25  0     0  0  0  0  0  0999 V2000
   -0.0973    2.8656    0.8604 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5101   -0.7522 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.4156   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.4751   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -0.5221    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -0.3563   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    0.5141   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.5351    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.3613    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -1.1438   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.3251   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.2523    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.2628    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -1.0918    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -0.6304    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.4112   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.2380   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.1446    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.0882    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.7978   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -0.2484   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -0.2170    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -1.9153    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -1.7060    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.21
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
2 0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.01
4 0.01
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001028400000001

> <PUBCHEM_MMFF94_ENERGY>
44.3688

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17822019700307007998
10498660 4 10592045752094296787
10618630 7 18411140216634024958
10751810 167 16950285096185494527
11471102 22 17775277249418467100
12251169 10 15123792872592587830
12363563 72 18412827984014921735
12707595 3 18337397131300031791
13296908 3 18409165532278618359
14115302 16 17603584118883800159
14252887 29 18272933842821979338
14350558 41 17894628124101185610
15375358 24 18337942459065928072
15775835 57 15430039846335293190
16752209 62 17822559509314261309
16945 1 17895189965852778853
17834072 14 18411691088997147456
17844478 74 17917989430629640900
18186145 218 11746934269927980668
20201158 50 18407758123046162031
20279233 1 18412259540814315406
20361792 2 18201444687563265157
20645476 183 16153710933543015603
20645477 70 18265044920202549287
20671657 53 17748827410422215548
20711983 138 18411139091241862545
20711985 344 18195249918688055696
21061003 4 18273215309129646993
21119208 17 16008746892272582534
232386 152 17822563992996328770
23402655 69 15068617150165401118
23526113 38 18266437923851522037
23557571 272 18337950096050952644
23559900 14 18187916245598865504
25 1 12324238330617849052
2748010 2 17679861785152942283
3082319 5 16153429458355074175
31174 14 18051420853212594505
57812782 119 18342451539008492183
5902787 121 18261390095737358761
7097593 13 14619967984481691094
7364860 26 18121504810498409972
74978 22 17530969119842897143
81228 2 18197786496271651833

> <PUBCHEM_SHAPE_MULTIPOLES>
293.83
6.52
1.96
1.33
0.57
1.49
0.03
-3.69
0.07
0.21
-0.5
-0.36
-0.03
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.25

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045305: chlorodiphenylphosphine

Structure for CHEM045305: chlorodiphenylphosphine