ContaminantDB: Showing structure for CHEM045279: 5-chloro-2-nitrophenol

11900
  -OEChem-10101916163D

15 15  0     0  0  0  0  0  0999 V2000
    3.8401    0.0336   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -2.1578    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    1.4601    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.7312   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.3281    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6658    0.2428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.9964    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.4170    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.0614    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.3521   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -2.0274    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    2.2751   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.9109    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11900

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 0.15
13 0.15
14 0.15
15 0.45
2 -0.53
3 -0.52
4 -0.52
5 0.91
6 0.13
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00002E7C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.396

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411427210828522110
14325111 11 18410856551324343460
14993402 34 18407476665470632996
15310529 11 16660635229205606596
16945 1 18410575132029109926
193761 8 17834114525891815492
20645476 183 17822876254757871606
20871998 184 18129103492529532046
21040471 1 18410575110538475168
23235685 24 18412258415807015012
23402655 69 18196354941576719333
23463225 33 18334572391971881106
23552423 10 17972316489051958244
23559900 14 18343024381452945932
2748010 2 18194404394330328214
5084963 1 18201439211464021553
528886 8 18338792321324560033
53812653 166 18342172237401245544

> <PUBCHEM_SHAPE_MULTIPOLES>
205.66
4.43
1.72
0.59
1.45
0.28
0
-0.42
0
-0.54
0
0.09
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.577

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045279: 5-chloro-2-nitrophenol

Structure for CHEM045279: 5-chloro-2-nitrophenol