ContaminantDB: Showing structure for CHEM031139: xi-Tetrahydro-3-pentyl-2H-pyran-2-one

122977
  -OEChem-09042108343D

30 30  0     1  0  0  0  0  0999 V2000
   -3.2370   -0.4582    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.2066   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.0497    0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4960   -0.6733   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.2273   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.2752    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.8193   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -0.3726   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.0161    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.9068    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.5886    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.0407   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.1721    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.9592   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.6005    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.0209   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.9998   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.1867   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.5722    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    2.8050    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    1.9766   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -1.2793    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.6808   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    0.9563    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    1.2050    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    1.5038   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.8806    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.9431    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.6631    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.3129   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122977

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 4 6 8 11 hydrophobe
6 1 3 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E06100000001

> <PUBCHEM_MMFF94_ENERGY>
12.0567

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18409173225066186034
12500047 106 18341888576396807822
12932764 1 17895462679275508280
13024252 1 15574713591124391601
13897977 58 18333737931102261740
14325111 11 18337671910396295680
15219456 202 18201444618954636358
15501527 16 18412830157405841992
15669948 3 18410000053067251154
15775835 57 18334858277347099064
1986462 14 18412546518155471484
20279233 1 17989495112748359054
20645464 45 18130793343285552061
20645477 56 18411140203664947828
20645477 70 16916795020502953358
20871998 184 18343307006742803415
23402539 116 18342168999481214183
23557571 272 18271816726365928188
23559900 14 18201440238863382686
573450 72 18261379041151026178
58051976 100 18410576206219534942
6333449 129 18411978053210964373
77779 3 18410294714236703368

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.69
1.58
0.68
12.65
0.26
-0.01
-1.25
-0.31
-1.7
0.2
-0.07
-0.07
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.918

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031139: xi-Tetrahydro-3-pentyl-2H-pyran-2-one

Structure for CHEM031139: xi-Tetrahydro-3-pentyl-2H-pyran-2-one