ContaminantDB: Showing structure for CHEM006976: 4-OCTEN-3-ONE

5369061
  -OEChem-09042104383D

23 22  0     0  0  0  0  0  0999 V2000
    1.8217    1.3419    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.1730   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.2285    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.3481   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.3204    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.8823    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.4458   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    0.1300   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -0.2270    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    0.2341   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.2650   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    1.3213    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -0.1457    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.4288   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -1.4141    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -0.0199    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.0586   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -1.4645   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -1.5582    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -1.5256   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -0.9867    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.3580    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.4481   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
22
10
25
27
3
18
28
7
34
17
12
33
5
8
6
35
29
9
11
19
31
2
15
23
24
39
36
14
13
38
20
32
26
16
37
4
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 0.14
20 0.15
4 -0.29
6 0.06
7 -0.14
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0051ECE500000001

> <PUBCHEM_MMFF94_ENERGY>
2.1888

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12031786963496868083
12932764 1 17677035919504195007
14252887 29 18341898450711575514
14325111 11 18412263960593840063
17834076 25 15841550782329670898
18342897 14 18272933812535688152
190213 19 17917996066258972743
20211469 26 18040716974482926515
21293036 1 11746939784607979355
22485316 2 17240480308126816515
23402539 116 17131825452958750437

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.09
0.91
0.73
2.62
0.12
0.01
-1.13
-1.68
-0.43
-0.01
0.22
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.805

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006976: 4-OCTEN-3-ONE

Structure for CHEM006976: 4-OCTEN-3-ONE