ContaminantDB: Showing structure for CHEM014613: 1,2-Hexanediol

7017948
  -OEChem-10191919213D

22 21  0     1  0  0  0  0  0999 V2000
    1.2109   -1.3725    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.0580   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.6132    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -0.1796   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.0764   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945    0.5197    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.7189    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.2813   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    1.6173   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.7315    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.2978   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -1.1857    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.2126   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.6596    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.5152   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.7317   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.7728    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -1.2707    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.2379    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.4151   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.7731    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.5866    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  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
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7017948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
23
3
39
15
34
21
26
13
37
8
31
11
38
16
14
29
9
7
33
35
27
4
30
12
19
17
5
32
10
28
20
18
22
2
25
6
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
5 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006B15DC00000001

> <PUBCHEM_MMFF94_ENERGY>
3.935

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17675926503787297092
11062470 55 14923942357883745205
12932764 1 17417797431889309009
14325111 11 18412263921970802317
14390081 3 18272367577064251601
190213 19 17775567541699383277
20645477 70 18264480699028868791
23235685 24 18187361051612608152
29004967 10 17968100806588673705
3248919 1 17095534967576636981
5460574 1 8790886285248205069

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.15
0.94
0.64
2.03
0.15
0
-0.04
-0.26
-0.21
0.09
0.03
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.079

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014613: 1,2-Hexanediol

Structure for CHEM014613: 1,2-Hexanediol