Cannabis Compound Database: Showing structure for CDB006091 (4-ethylbenzene-1,3-diol)

17927
  -OEChem-10071917433D

20 20  0     0  0  0  0  0  0999 V2000
    1.0169   -2.0969   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.0150    0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    0.2893   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    0.4179   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -0.9633   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    1.4396   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.5719    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -1.0656    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    1.3373   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.0847    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -0.4177   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.3016   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    2.4224   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    1.4569    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.6811    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.2999    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -2.0448    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    2.2369   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.8916    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.9532    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17927

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
13 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
3 -0.14
4 0.14
5 0.08
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 7 hydrophobe
6 3 5 6 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>
9

> <PUBCHEM_CONFORMER_ID>
0000460700000002

> <PUBCHEM_MMFF94_ENERGY>
22.1592

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335140916270613121
10857977 72 18409165553790521177
12423570 1 18113618980044092133
14325111 11 18411138039149078236
15310529 11 14692579796698921277
161256 15 18268157448193835654
16945 1 18409453600130452677
193761 8 17905328420659225973
20645464 45 17988356083290068184
20871998 184 17983862460608151214
21040471 1 18410017623809782796
23235685 24 18409447007239634685
23402655 69 18266724807009801557
23552423 10 18044105561328592271
241688 4 17829901935852281584
2748010 2 18120378661715144221
29004967 10 18261685813073575273
369184 2 18202274831864248888
5084963 1 18272381857920077564

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.84
1.62
0.72
0.32
0.46
-0.04
-0.59
-0.83
0.05
0.1
0.28
-0.06
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.859

> <PUBCHEM_SHAPE_VOLUME>
112.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006091 (4-ethylbenzene-1,3-diol)

Structure for CDB006091 (4-ethylbenzene-1,3-diol)