ContaminantDB: Showing structure for CHEM044078: 2,3-Dibromobutane-1,4-diol

16041
  -OEChem-10101915283D

16 15  0     1  0  0  0  0  0999 V2000
   -1.3811    1.8732    0.6897 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.8728    0.6900 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.6001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.5997   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.0023    0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7664    0.0025    0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4226   -0.6201   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.6199   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.4703    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    0.4707    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6642   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.0757   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.6641   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.0755   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.3277   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.3281   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16041

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
42
49
48
18
2
20
41
4
27
47
37
46
21
30
22
23
16
35
17
31
9
33
29
14
40
25
24
44
32
34
7
36
5
45
10
43
6
26
39
28
3
8
12
13
38
11
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.23
15 0.4
16 0.4
2 -0.23
3 -0.68
4 -0.68
5 0.23
6 0.23
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00003EA900000001

> <PUBCHEM_MMFF94_ENERGY>
12.0557

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410572937200549573
16714656 1 17917719027883297661
18185500 45 18411693288062490603
20711985 344 17775568611383597433
21040471 1 17556017983325368481
21930827 45 16772677594269074945
228727 97 18341059595873822624
23211744 25 17617087448902270879
23552333 60 18261661606469122539
23552423 10 18264202509169155667
24536 1 18040436555456293328
5084963 1 16806746159618882816

> <PUBCHEM_SHAPE_MULTIPOLES>
164.78
3.4
1.86
1.02
0
0
0.04
0
-0.42
0
0.2
0
0
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.309

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044078: 2,3-Dibromobutane-1,4-diol

Structure for CHEM044078: 2,3-Dibromobutane-1,4-diol