Cannabis Compound Database: Showing structure for CDB006090 (5-Ethylbenzene-1,3-diol)

12795898
  -OEChem-11292217573D

20 20  0     0  0  0  0  0  0999 V2000
    1.7387    2.3866   -0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -2.3869   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    0.0001    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.0003    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.2079    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    1.2080    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.0002   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    1.2079   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.2081   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -0.0002   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.8737    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.8743    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.1530    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.1497    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.8857   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.0001   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.8856   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    0.0069   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    3.1199   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -2.2000   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12795898

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00C33FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.5897

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337953514190454852
14128692 85 18129942269598554111
16945 1 18410581681738120435
18185500 45 18122915221934007787
20645477 70 18411411813940744839
21040471 1 17978797040450686296
23552423 10 18412548708383083475
241688 4 17905893578341680960
2748010 2 18049736401087572564
29004967 10 18336271154147127003

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.52
2.08
0.71
2.98
0
-0.02
0
-0.6
-1.86
-0.08
0.3
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.928

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006090 (5-Ethylbenzene-1,3-diol)

Structure for CDB006090 (5-Ethylbenzene-1,3-diol)