ContaminantDB: Showing structure for CHEM017731: 3,5-Dibromo-4-hydroxybenzoic acid

76857
  -OEChem-10091912503D

16 16  0     0  0  0  0  0  0999 V2000
    1.9901    2.8481   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -2.8948   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -0.0499   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.1663   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    1.1023    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.0456    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -1.1781    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.0184    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.2052    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.2101    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.0792    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -2.1203    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    2.1925   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    0.8655   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -1.1326   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76857

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.11
11 0.11
12 0.63
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.11
3 -0.53
4 -0.65
5 -0.57
6 0.09
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00012C3900000001

> <PUBCHEM_MMFF94_ENERGY>
30.1683

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338517542349394582
10967382 1 18338517417631812452
13380535 76 17979915235376051924
13380536 305 18338806727019397652
14325111 11 18338799047438712613
14648413 74 18408324376056105561
15442244 35 18124880053882441665
16945 1 18410855451564646436
17990270 104 18409728430792938307
193761 8 17690280830209864326
20201158 50 18408039589559428219
20645477 70 18337102462780244175
20711985 365 17760649165996305228
20871998 22 17981608165344873590
21040471 1 18050286174086916292
21524375 3 18055072331059653340
2334 1 17978229683823675076
23402655 69 18268696231163127557
23526114 1 18338797947742527116
23552423 10 18411419527026313719
241688 4 17906173949617298024
2748010 2 18120098543900509174
5084963 1 18202004381841668897
63268167 104 18338802204212989873
7364860 26 18412544305920279266
81228 2 17402618450318591578

> <PUBCHEM_SHAPE_MULTIPOLES>
241.23
4.29
3.09
0.62
3.06
0.2
0
-0.25
0
-2.79
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.37

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017731: 3,5-Dibromo-4-hydroxybenzoic acid

Structure for CHEM017731: 3,5-Dibromo-4-hydroxybenzoic acid