ContaminantDB: Showing structure for CHEM012001: 6H-Dibenz[c,e][1,2]oxaphosphorin, 6-oxide

37314
  -OEChem-10091913043D

24 26  0     1  0  0  0  0  0999 V2000
   -0.7040    2.0178   -0.4445 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302    1.8694    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    3.1863    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6893   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.4369   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.5352   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.7235    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -1.9263    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.3220   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.6290   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8800    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -2.0388    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.9154    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -1.4773   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2247    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.0704   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -2.8338    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    1.2003   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.6311   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.8616    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -3.0076    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -1.0026    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -2.3438   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -0.1094    0.0396 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37314

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.15
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.04
17 0.15
18 0.15
19 0.15
2 -0.35
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.7
5 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 4 5 6 7 rings
6 4 5 8 9 12 13 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000091C200000001

> <PUBCHEM_MMFF94_ENERGY>
40.2847

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.263

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976962189083320
10618630 7 18408886256388512318
10967382 1 18122343755033980182
11132069 177 18411411843266589210
12032990 46 18409453625816107163
12382932 28 18411135878590481563
13140716 1 18337952418994809138
13583140 156 14261346904090239639
14144814 61 18411700997507921914
14790565 3 17616545389765736197
15196674 1 18410292535949974934
15219456 202 18411979199761640434
15442244 35 18192991513594470778
16945 1 18410293588396187100
17844478 74 18408610253115662731
17990270 104 18048313637320542499
19049666 15 18198337364808538802
193761 8 17905888076478356139
19591789 44 17187011886464888749
200 152 17917140706537654591
20201158 50 18410291440733554802
20510252 161 18341892939825299961
20588541 1 18411138060386323502
21029758 11 18339634638095500279
21267235 1 18410020960894396290
21501502 16 18337675187851994396
22721475 48 18410859871154572326
22802520 49 18127978511898418142
2334 1 18049440645233852428
23402539 116 18341319042137404143
23463225 33 18337110171745055630
23559900 14 18339636721318571722
238 59 16310738494133697013
2748010 2 18194958767107380797
335352 9 18266458698312492391
34934 24 18338788022078231295
5104073 3 18410855481714061378
7364860 26 17906454685823008929
81228 2 18334019358533664841
8809292 202 18334297569461980458
9709674 26 18270117907739091590

> <PUBCHEM_SHAPE_MULTIPOLES>
300.8
5.46
2.69
0.65
1.35
1.43
-0.02
-1.92
0.05
-1.08
0.06
0
0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.98

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012001: 6H-Dibenz[c,e][1,2]oxaphosphorin, 6-oxide

Structure for CHEM012001: 6H-Dibenz[c,e][1,2]oxaphosphorin, 6-oxide