ContaminantDB: Showing structure for CHEM018038: Phenylphosphonic dichloride

69990
  -OEChem-10091913073D

15 15  0     0  0  0  0  0  0999 V2000
    2.3027   -0.8749    1.5773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -0.8765   -1.5764 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    0.2071   -0.0002 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.5533   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    1.2499   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -1.1607    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    1.1577   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.2530    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -0.0938   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    2.2286   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.0725    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    2.0602   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.2274    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -0.1656   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.32
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.32
3 1.47
4 -0.7
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001116600000001

> <PUBCHEM_MMFF94_ENERGY>
18.4358

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201431523614928051
12524768 44 18341617061275163933
12716758 59 18341339898566983191
12897270 3 18270972344037244588
12932764 1 18040721342000631349
14325111 11 18410575089269516421
15310529 11 16805613533729814765
15775835 57 18041000600774236724
16945 1 18338517413669193511
19973954 147 18272097084150137644
20201158 50 17988372468205310822
20645464 45 17988911241545112658
20645476 183 17603598434237053807
20653085 51 18199765669109943169
21040471 1 18194402195502238277
23552423 10 18114465681269811725
2748010 2 18411984680361293989
29004967 10 16917066667834711323
3248919 1 18060133232684441977
369184 2 18113890576764651585
5084963 1 17917437471027862703
8030462 33 17894353280226808871

> <PUBCHEM_SHAPE_MULTIPOLES>
207.52
4.34
1.54
1.16
0.16
0.21
0
-0.13
0
0.07
0
-1.27
-0.4
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.353

> <PUBCHEM_SHAPE_VOLUME>
130.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018038: Phenylphosphonic dichloride

Structure for CHEM018038: Phenylphosphonic dichloride