ContaminantDB: Showing structure for CHEM044398: cis-propenylphosphonic acid

6436667
  -OEChem-10101915443D

14 13  0     0  0  0  0  0  0999 V2000
    0.7881   -0.0749   -0.0929 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.5730    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.8520   -0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.2355   -1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    1.0668   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.6863   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.7216    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    2.1192   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.4390   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.0326   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -1.4520    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.7779    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.0171    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4140   -0.0216 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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436667

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.39
13 0.5
14 0.5
2 -0.77
3 -0.77
4 -0.7
5 -0.3
6 -0.29
7 0.14
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062373B00000001

> <PUBCHEM_MMFF94_ENERGY>
-23.2589

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18199749322132001236
18185500 45 17604141524261237283
24536 1 18127962023429304293
29004967 10 18202010931724849929
5943 1 11507041019341442442

> <PUBCHEM_SHAPE_MULTIPOLES>
130.3
2.71
1.22
0.96
0.63
0.01
-0.16
0.02
0.02
0.02
0.13
-0.31
-0.31
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.604

> <PUBCHEM_SHAPE_VOLUME>
87.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044398: cis-propenylphosphonic acid

Structure for CHEM044398: cis-propenylphosphonic acid