ContaminantDB: Showing structure for CHEM014691: 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide

69722
  -OEChem-10091914543D

26 27  0     1  0  0  0  0  0999 V2000
   -0.7135    1.1228   -0.3297 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7172    2.5101   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    1.0923    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.2992    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.8380   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -0.2063   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.3725   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.0152   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -0.1442   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.2784    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.7370   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3143    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -0.8219    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.8407    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.3560    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.2313    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.9641    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.4991   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -2.8706    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -2.3153   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -1.7823   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.0784   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    0.6738    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.1308   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3786    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -1.2825    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69722

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.99
10 -0.15
11 -0.15
12 -0.15
13 -0.15
18 0.15
2 -0.7
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
4 0.14
5 -0.28
6 -0.3
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001105A00000002

> <PUBCHEM_MMFF94_ENERGY>
20.6293

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16773795905021550066
12202030 40 18130228138500901638
12251169 10 16200432506774559583
12696612 119 16702300182826237000
12897270 3 14851891382253328766
12932764 1 18336551495637508816
13024252 1 16515693191258703953
13299463 15 15213314039826498969
14817 1 10590617615396889193
15852999 172 17909811150977130732
15906896 17 17678740021141856957
16945 1 17916325869315159321
17834072 14 17704063032607689391
17844478 74 17418375800527357826
18186145 218 13190605136347802783
19049666 15 16771568160966053998
200 152 17385442124561757882
20281407 28 18341616996887707670
20361792 2 18261114114298074311
20645477 70 17758670432305221711
20653085 51 12179840589528413375
20671657 53 18116141341707632831
20711985 344 18261386690097623661
20715346 28 16630533894781558220
21731516 1 18260835920502375891
23419403 2 17696710645455479929
305870 269 10303272195480637725
369184 2 16128650830141491433
449060 23 18341334469612516835
549884 4 12468902209176498655
8030462 33 17240483576723405688
81228 2 18262515879960191829

> <PUBCHEM_SHAPE_MULTIPOLES>
265.51
5.34
1.68
1.44
1.14
0.23
0.09
-2.92
0.94
-1.29
-0.4
0.24
0.29
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.269

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014691: 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide

Structure for CHEM014691: 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide