ContaminantDB: Showing structure for CHEM005319: 4,4-DIBUTYL-GAMMA-BUTYROLACTONE

10608036
  -OEChem-09042107273D

36 36  0     0  0  0  0  0  0999 V2000
    1.4875   -0.4381    0.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.1148    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.4815   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -1.6576   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.8471   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.7045    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.6484   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    2.0073    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.9361   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.0663    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    3.3358   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.1915    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    4.5051    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.4567   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.5934   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6039   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.8181   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.0415   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.0816    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -1.6001    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.9964   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -2.6582   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.9013    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    2.0544    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.0647   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.7950   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    3.3131   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    3.4921   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.3260    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.0535    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    4.5754    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    4.3992    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    5.4448   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -2.3380   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -0.6012   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -1.6351    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10608036

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 1 3 4 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A1DDA400000001

> <PUBCHEM_MMFF94_ENERGY>
14.7556

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17832711548970487909
10219947 1 18341895220469069875
12532896 13 17402886726676360668
13134695 92 18336256946558796735
13294875 104 17767125680273864489
14004458 79 18123492495756323013
15501101 241 17775288252703180162
16945 1 18049167670087104414
17041 49 18409740573192829587
17134986 127 17618789497413592693
18380122 1 18130501921307463358
18410436 195 18408042935365156717
20097449 115 18409446994528702241
20339313 130 18338812194497097115
20388701 513 18266459806392935907
20671657 1 18050574237785792421
20711985 327 18411141354937833171
20711985 344 18047486533846043067
21041028 32 18410012143811633061
21524375 3 17259635162350902389
21930827 45 17761780559456573742
22112679 90 18123785034574211857
23402539 116 18340195315526503311
23419403 2 17898540272034691988
23557571 272 18337111155509019830
23558518 356 17973451996853928738
2748010 2 18340187648851423156
305870 269 17689435314194677837
3250762 1 17766279769422100774
4175511 71 18339100236605085649
58734987 43 18337396048920826398
6442390 28 17332536674492209801
68521 5 18336829675994488780
7364860 26 18194969775472641701
81228 2 18118697512578293553

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.14
4.23
1
6.41
8.28
0.06
-4.9
-0.69
-2
0.24
-0.26
-0.24
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.651

> <PUBCHEM_SHAPE_VOLUME>
169.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005319: 4,4-DIBUTYL-GAMMA-BUTYROLACTONE

Structure for CHEM005319: 4,4-DIBUTYL-GAMMA-BUTYROLACTONE