ContaminantDB: Showing structure for CHEM005925: 2-HEPTEN-4-ONE

5463238
  -OEChem-09042103453D

20 19  0     0  0  0  0  0  0999 V2000
    0.0171   -1.5034   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.2677   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.5753    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.6034   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.2756    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.4821    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.1586   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    0.5445   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529   -0.9284    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -0.9143   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.1914    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.2362   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -0.0208   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    1.2491   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    1.2381    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.5651    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -1.2444   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    0.2516    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    0.2679   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    1.6336   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
13
3
12
9
6
5
14
11
16
15
7
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
3 0.06
5 0.49
6 -0.14
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00535CC600000001

> <PUBCHEM_MMFF94_ENERGY>
3.2425

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113901545942359493
11062470 55 18411419509598667532
14325111 11 18410573989451719170
14390081 3 18342174440867141769
21293036 1 18272369788829821700
23235685 24 18410852165888291241
5460574 1 9223231849196158856

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.34
0.99
0.61
0.01
0.24
0
-1.7
0.06
0.07
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.575

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005925: 2-HEPTEN-4-ONE

Structure for CHEM005925: 2-HEPTEN-4-ONE