ContaminantDB: Showing structure for CHEM019388: 5-Methyl-3-heptanone

7822
  -OEChem-10012102463D

25 24  0     1  0  0  0  0  0999 V2000
    1.4013    0.9165   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.1030   -0.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0391   -0.8141   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.7519   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.1737    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -0.0789   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    0.0546   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.6841    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.0811    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    0.6136   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -1.5740   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -1.3381    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.3088    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -1.4975   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    1.8835    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    0.7209    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.7631    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.6971    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.6792   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -0.6205   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.6895    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.7182    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.0958   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.3850    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    1.1189    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  7  1  0  0  0  0
  4 13  1  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
56
38
74
75
50
81
65
37
55
77
54
4
44
72
18
82
64
27
25
42
35
28
19
32
69
45
30
68
11
67
76
73
46
3
80
17
41
48
66
2
21
29
58
61
51
43
36
47
23
62
6
39
9
12
7
71
33
63
40
20
5
59
78
60
83
49
24
70
8
31
57
52
14
79
26
10
22
15
53
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
6 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 7 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00001E8E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.2582

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187364316072797574
10857977 72 17632572773283949867
11062470 55 18260827098639517363
12932741 1 14779842592919404724
12932764 1 16128362745368471790
14325111 11 18343019960834514642
14993402 34 18259990374949815702
23402539 116 17489295378455539381
29004967 10 16660649527309899672
3248919 1 18341626909830436863
5084963 1 18333168362313833456

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.06
1.03
0.83
0.15
0.15
-0.04
-0.28
0.32
-0.22
0.12
0.16
0.14
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.319

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019388: 5-Methyl-3-heptanone

Structure for CHEM019388: 5-Methyl-3-heptanone