ContaminantDB: Showing structure for CHEM025616: 2-Hexanol

12297
  -OEChem-10201915423D

21 20  0     1  0  0  0  0  0999 V2000
    2.7024    0.8523   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.6021   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.2067    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -0.0173    0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1993    0.4750   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.3971   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.3083    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.7244   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    1.6193    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -1.2106   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -0.3254    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.0854    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    1.4872    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.5733   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -2.1409    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -1.7347    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.3705   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.3168   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -0.3955    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    0.1967   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.7133    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12297

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
26
11
20
13
28
23
18
10
1
30
27
16
22
29
8
12
25
14
4
3
24
19
7
9
21
15
2
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000300900000006

> <PUBCHEM_MMFF94_ENERGY>
1.1679

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17275095133340107961
14325111 11 18410292497727643027
14390081 3 18410571799129479889
15310529 11 18272084985490788125
20651381 32 18340477868713565589
23552333 60 18202283567843585986
23552423 10 18262522463928330515
29004967 10 18408604755557614864
3248919 1 18410566267432862913
5460574 1 10231758894253310977

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.93
1.08
0.65
2.57
0.23
0
0.31
0.03
-0.66
-0.08
0.03
0.02
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
238.759

> <PUBCHEM_SHAPE_VOLUME>
93

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025616: 2-Hexanol

Structure for CHEM025616: 2-Hexanol