ContaminantDB: Showing structure for CHEM010659: Phenylphosphinic acid

77977
  -OEChem-10091910073D

16 16  0     1  0  0  0  0  0999 V2000
    1.9500    0.4159    0.1987 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307    0.2857   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.5970    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    0.1739    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    1.2586    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.1021   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    1.0672    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.2935   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.2088   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.7875    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    2.2545    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9507   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    1.9118    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -2.2870   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.3578   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.4582   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77977

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.15
10 -0.04
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.77
3 -0.7
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001309900000001

> <PUBCHEM_MMFF94_ENERGY>
6.1675

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130779113863689211
12716758 59 18130512924585966015
12932764 1 18261114088306997172
15310529 11 17313106371151063045
16714656 1 18413393150429833101
16945 1 18343022190112302377
20645464 45 17632568357952042098
21040471 1 18269558238945232465
23552423 10 18045782557184614277
2748010 2 18053374693949223581
29004967 10 16128657470060691360
3248919 1 17023179465658408464
369184 2 18340475733782458129
5084963 1 17894903010276109464

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.84
1.33
0.87
1.4
0.01
0.11
0.11
0
-0.62
-0.04
0.64
0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.42

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010659: Phenylphosphinic acid

Structure for CHEM010659: Phenylphosphinic acid