ContaminantDB: Showing structure for CHEM006945: 1,5-OCTADIEN-3-ONE

182502
  -OEChem-10091916193D

21 20  0     0  0  0  0  0  0999 V2000
   -1.1680   -1.1720    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.2023    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1131    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    0.6769   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    0.6320    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.2683   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -0.0149    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.3671   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.5362   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.3541    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.8080   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.5062   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.9115    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    1.0562   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.2509    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -1.4497   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -1.5890    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -1.8980    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    1.3994   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -0.2404   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -1.5749    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  3  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
43
21
45
14
46
13
4
10
33
7
27
42
47
36
38
23
2
11
44
18
15
30
40
22
19
17
35
12
34
37
31
28
5
16
9
39
8
3
25
26
29
20
24
32
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
14 0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
3 0.2
4 -0.29
5 -0.29
7 0.49
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0002C8E600000001

> <PUBCHEM_MMFF94_ENERGY>
5.3262

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11743835880678895309
11031198 65 14418131799059916240
11062470 55 13614244793302616025
12032990 46 18335425694425256179
12932764 1 17203602713737625712
14251717 144 18272649021781298430
14325111 11 18410011043967513869
14390081 3 9007056855495925512
170605 34 9223232949029793428
177051 138 18130790027734394870
190213 19 17530684324756369661
20201158 50 18412267216253234726
20281407 28 18343586252351555112
20645477 70 18413107247368545622
20711983 171 15141225595391834231
21119208 17 17167581579214371126
21293036 1 17967249814547992581
22485316 2 18201714067780045492
23402539 116 16773792572765400809

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.91
1.2
0.68
0.04
0.18
0
2.14
0.77
0.42
0
0.03
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.831

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006945: 1,5-OCTADIEN-3-ONE

Structure for CHEM006945: 1,5-OCTADIEN-3-ONE