ContaminantDB: Showing structure for CHEM004469: Phosphorus oxychloride

24813
  -OEChem-09042106263D

5  4  0     0  0  0  0  0  0999 V2000
    0.4282    1.7850    0.6153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -1.2640    0.6144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.5219    0.6137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001   -0.1720 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0008   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24813

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.32
2 -0.32
3 -0.32
4 1.65
5 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000060ED00000001

> <PUBCHEM_MMFF94_ENERGY>
6.5436

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10197750398142265323
16714656 1 9215717791011282395
20096714 4 12319445546363102331
5943 1 12352261724944990220

> <PUBCHEM_SHAPE_MULTIPOLES>
106.49
1.71
1.71
1.26
0.54
0.82
0.61
-0.82
-0.57
-0.54
-0.57
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
150.838

> <PUBCHEM_SHAPE_VOLUME>
82.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004469: Phosphorus oxychloride

Structure for CHEM004469: Phosphorus oxychloride