ContaminantDB: Showing structure for CHEM009388: 1,2-Octanediol

230653
  -OEChem-10091909513D

17 17  0     0  0  0  0  0  0999 V2000
   -1.4029    2.1268    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -1.1899    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.0826   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -1.4810   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.7091    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.3443    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.0643   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.0954   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.3154   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.0040    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.0311   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.0795   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -2.2432   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.1146    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
230653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 0.63
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.65
3 -0.57
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000384FD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.5946

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.662

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412547630019432966
10608611 8 18411696561012472272
11132069 177 18412258428470273584
12032990 46 18410017671017876459
13380535 76 18196086638747084197
14325111 11 18410855464618301408
16945 1 18410575080389288582
18186145 218 18040149604591634270
193761 8 17762055436978421735
20510252 161 18272089383521728656
20871998 184 18201722889833048663
21501502 16 18194682562087268834
23402539 116 18341038679736421814
23402655 69 18268412561552996285
23463225 33 18335981969967967802
23552423 10 18189900820557417194
23559900 14 18413385428669387722
2748010 2 18194966231808053142
3312278 4 18409167710180452411
5084963 1 18272652324884909794
528886 8 18411694387816750603

> <PUBCHEM_SHAPE_MULTIPOLES>
231.8
5.47
1.7
0.57
0.91
0.19
0
-0.36
0
-0.36
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.642

> <PUBCHEM_SHAPE_VOLUME>
128.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009388: 1,2-Octanediol

Structure for CHEM009388: 1,2-Octanediol