ContaminantDB: Showing structure for CHEM046038: 5-chloro-2,4-dimethylphenol

10176236
  -OEChem-10111914553D

19 19  0     0  0  0  0  0  0999 V2000
    2.7386   -1.4382    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -1.5219    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.7670   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    1.3957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.6257   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    1.3213    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.6211    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    2.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -2.4760    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    1.0462    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.4115   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    1.0457   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.4297    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.4288   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    2.6890   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.4620    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10176236

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.15
12 0.15
19 0.45
2 -0.53
3 -0.14
4 -0.14
5 -0.15
6 0.08
7 0.18
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
009B46EC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5032

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9259393519597695642
13380535 21 18337967756318001316
14128692 85 18411143511132494822
14325111 11 18410855468728983680
16945 1 18194402190895982660
193761 8 18410855490208763622
19973954 147 18410293626892656680
21040471 1 18410574010937371492
21501502 16 18410856576824940036
2334 1 18410574032411922148
23402655 69 17617921549433527301
23552423 10 18333452062278866750
241688 4 18335701619913908368
2748010 2 18410575101853504244
5084963 1 18272366447297773323
68250623 7 18410859879686640534

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
3.7
2.04
0.61
0.12
0.05
0
-0.07
0
0.29
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.119

> <PUBCHEM_SHAPE_VOLUME>
120

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046038: 5-chloro-2,4-dimethylphenol

Structure for CHEM046038: 5-chloro-2,4-dimethylphenol