ContaminantDB: Showing structure for CHEM017060: 3-Dimethylaminophenol

7421
  -OEChem-10091912093D

21 21  0     0  0  0  0  0  0999 V2000
   -2.6808    1.5338   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.2393   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.0994    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.8973   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.4317    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.6986   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.5353    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.5617   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.7673    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.7706    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.9415   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -2.2305    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.4596    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.1906   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.1918   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.8252    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    2.3044   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.5252    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -2.8043    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -1.0452    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.1231   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  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
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7421

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.15
12 0.15
19 0.15
2 -0.84
20 0.15
21 0.45
3 0.1
4 -0.15
5 -0.15
6 0.37
7 0.37
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 cation
6 3 4 5 8 9 10 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>
00001CFD00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0469

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18048590709797415442
12716758 59 18410293622645246730
12932764 1 17845660381609998222
14325111 11 18410573985230741332
14390081 3 18411976970615565585
15775835 57 18187651249852558740
16945 1 18340486642962563979
193761 8 14735919702008452322
19973954 147 18339363079718513848
20201158 50 18202006482481824270
20645464 45 18342733052919236568
20653085 51 18410865347153530849
20871998 184 18126573550654915207
21040471 1 18335701611387205575
23235685 24 18336543803039942677
23552423 10 18188212112562851902
23559900 14 18341620262123299030
2748010 2 18410575119028105156
369184 2 18200877382386327090
5084963 1 18343305893886973906
6333449 129 18411415154506935269

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.96
1.8
0.66
1.42
0.03
0
-0.81
0.24
-0.38
-0.09
0.12
0.01
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.187

> <PUBCHEM_SHAPE_VOLUME>
114.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017060: 3-Dimethylaminophenol

Structure for CHEM017060: 3-Dimethylaminophenol