ContaminantDB: Showing structure for CHEM014940: Phosphonic acid, methyl-, dimethyl ester

12958
  -OEChem-10091910443D

16 15  0     0  0  0  0  0  0999 V2000
   -0.0329    0.4846   -0.0675 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.1637   -0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.8849   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.7098   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.5750    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0131   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -1.0350   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.3659    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.3705    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.7969    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -0.9438    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -1.1094   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.8949   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.1226   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -1.2645    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.8632   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12958

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
7
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.24
2 -0.55
3 -0.55
4 -0.7
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000329E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.5244

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8646499508883358430
16714656 1 18263079925082307293
21040471 1 17759514470096764748
23552333 60 18340779229220116586
23552449 11 17273407485991728011
29004967 10 18116156751564896674
5943 1 14819785226121082385

> <PUBCHEM_SHAPE_MULTIPOLES>
130.3
2.42
1.44
1.15
0.28
0.17
0.47
-1.44
-0.08
-0.27
-0.13
-0.05
0.51
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
215.4

> <PUBCHEM_SHAPE_VOLUME>
90.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014940: Phosphonic acid, methyl-, dimethyl ester

Structure for CHEM014940: Phosphonic acid, methyl-, dimethyl ester