Cannabis Compound Database: Showing structure for CDB000612 (gamma-Hexalactone)

5325911
  -OEChem-12282220193D

18 18  0     1  0  0  0  0  0999 V2000
    0.0916   -0.7731   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.2194    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.3961   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646    1.5452    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    1.0560   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.3038    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.4273    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.8812   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.4481   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    1.6835    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    2.4945   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.2725   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.4628    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1868    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.2266    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.8130   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -1.8294    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.9055    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5325911

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 1 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051445700000001

> <PUBCHEM_MMFF94_ENERGY>
3.7252

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753867406513938
14128692 85 18409738335039965158
20653091 64 18410015463325279505
21040471 1 17978230783266951980
23552333 60 18271531991081681065
23552423 10 18260271823687087556
29004967 10 18334296491303584025

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.42
1.41
0.64
1.68
0.16
0
-1.19
-0.07
-0.51
-0.05
0.06
0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.456

> <PUBCHEM_SHAPE_VOLUME>
93.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000612 (gamma-Hexalactone)

Structure for CDB000612 (gamma-Hexalactone)