ContaminantDB: Showing structure for CHEM014200: Hexanol, branched and linear

12296
  -OEChem-10201915583D

21 20  0     0  0  0  0  0  0999 V2000
    3.3388    0.3033    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0353    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.6189   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.1805    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    1.4393   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.8479   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.4915   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.1134    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6238    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7496   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    1.1924   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.3035    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.4360   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    2.1406    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    1.8346    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.8493    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -0.9530   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -0.4217    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.5851   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.4861    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.1485   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 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>
12296

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000300800000001

> <PUBCHEM_MMFF94_ENERGY>
3.4532

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16660358199446259367
12932764 1 17561073709641217670
14325111 11 18411419484103092394
14390081 3 18410572855765131792
15310529 11 18343580724591625094
16714656 1 18412826906247136215
23552423 10 18188776020030431010
23552449 1 18410291385136376309
29004967 10 16558755602414265050
3248919 1 17095251306303375666
5460574 1 8430319030341115394

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.69
1.13
0.65
2.57
0.29
0
-0.18
-0.07
-0.74
-0.09
-0.05
0
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.379

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014200: Hexanol, branched and linear

Structure for CHEM014200: Hexanol, branched and linear