ContaminantDB: Showing structure for CHEM041428: 5-methyl-(E)-2-hepten-4-one

5362588
  -OEChem-10012103183D

23 22  0     1  0  0  0  0  0999 V2000
    0.0756   -0.5509   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.5932    0.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4876   -0.2099    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.0475   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.0101   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.6505    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.1884    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.2871   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.1409    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.5623    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.2116   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    0.2713    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    2.6330    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    2.5145    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.1212   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -2.1640    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -1.6877    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.2111    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    0.7141    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.8121   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.3955    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600    0.4090   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -1.1283    0.6672 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  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  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  7  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  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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>
5362588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
19
24
7
6
18
15
21
16
4
2
17
10
5
26
13
3
11
12
14
25
22
20
23
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
2 0.06
20 0.15
5 0.49
7 -0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 hydrophobe
1 6 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0051D39C00000001

> <PUBCHEM_MMFF94_ENERGY>
7.964

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131351886359927967
12932764 1 18335702771350116127
14325111 11 18341050821767047523
14390081 3 13686302357418334339
20653091 64 18411989056817034664
20871998 22 18198062474212164006
21040471 1 16845294998401830381
21293036 1 13912614848268555515
23552423 10 18267860768958946551
23552449 11 18410295808799366063
29004967 10 18334286553155261104
5084963 1 18201998837133893793
528862 383 18338228362391239336

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.9
1.49
0.88
4.28
0.43
0.19
-1.2
-1.03
-1.46
-0.15
0.02
-0.12
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.892

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041428: 5-methyl-(E)-2-hepten-4-one

Structure for CHEM041428: 5-methyl-(E)-2-hepten-4-one