ContaminantDB: Showing structure for CHEM009982: 9-Phosphabicyclo[4.2.1]nonane

114509
  -OEChem-10091909593D

24 25  0     1  0  0  0  0  0999 V2000
   -0.8956    0.4698   -1.5729 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    1.4606   -0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0744   -1.0088   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9963    0.9570    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -0.4033    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.4044    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.7946   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.0558   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.1409    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    2.5112   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.6862   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.6740    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.9125    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.0761    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.2515    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.9082   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8645    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.0608   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -2.1010   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -2.7275    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.1894    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.1797   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.9067    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.8908    1.5884 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 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114509

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.43
16 0.1
2 0.17
3 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
7 1 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001BF4D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.0407

> <PUBCHEM_FEATURE_SELFOVERLAP>
11.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13571817602971795269
13024252 1 15213012756729566496
137420 1 14948978912042420733
16945 1 17546448237622390767
18185500 45 18196654222727650714
21040471 1 17979364379697023904
21922407 69 16628806557803854866
241688 4 16682575712817320490
29004967 10 17387413660363277641
5084963 1 18041000678236563854

> <PUBCHEM_SHAPE_MULTIPOLES>
189.07
2.09
1.82
1.22
0.63
0.16
0.21
0.06
-0.2
0.24
0.01
-0.54
-0.17
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.466

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009982: 9-Phosphabicyclo[4.2.1]nonane

Structure for CHEM009982: 9-Phosphabicyclo[4.2.1]nonane