Cannabis Compound Database: Showing structure for CDB000544 (5-Octanolide)

7269403
  -OEChem-12282220173D

24 24  0     1  0  0  0  0  0999 V2000
    0.2065    0.7074   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    2.1332    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.5970    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5418   -1.7282   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.6743   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.5094    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.1807   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.4820    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.9777   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.3894   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.6478    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.7396   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.6971    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -1.6316    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.6304   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -2.3205   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -1.5194    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -0.2457   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.0501    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    1.4446   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.4768    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.4259   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.5421    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    1.2245    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7269403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
6
4
8
12
2
10
9
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 1 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006EEC1B00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8665

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18337387150043890847
12932764 1 17531240630870235219
14325111 11 18410575128092760809
14390081 3 18411138073688047753
15775835 57 18340772632155683197
16945 1 18411142398324566914
170605 34 18261390087511349633
20201158 50 18335703789072995683
20606313 2 18337670823933080687
20645477 70 18339075996105507983
20871998 22 17981889636005569966
21040471 1 18122345945868110826
23402655 69 18340761551620133613
23552423 10 18410571829210010223
2748010 2 18194412305702363246
3248919 1 17632582626171139215

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.99
1.76
0.65
5.27
0.3
0
0.86
0.27
-1.38
0
0.04
-0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.768

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000544 (5-Octanolide)

Structure for CDB000544 (5-Octanolide)