ContaminantDB: Showing structure for CHEM017690: 2-Ethyl-1-butanol

7358
  -OEChem-10091912473D

21 20  0     0  0  0  0  0  0999 V2000
   -2.4180   -0.5700    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.4066    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.8044   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    1.0977    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -0.9060   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4446    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    2.0337   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -0.9319    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.8905   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.3492   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    1.3767    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    1.2819    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.9943   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.4636   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.8489    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.6385    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.8622   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    1.8451   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.9381   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    3.0727   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.9878    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
7358

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001CBE00000001

> <PUBCHEM_MMFF94_ENERGY>
4.9688

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13105859414132048808
16714656 1 18342458097360119654
20653091 64 18193564599485873675
20711978 78 16127534740093181022
21040471 1 17545321878433687260
23552449 1 18266172838585869084
24536 1 17200223734549236898
29004967 10 18409452513393132466
5943 1 15527355713433303049

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.68
1.7
0.8
0.74
1.1
-0.01
-1.14
0.2
-0.42
-0.29
0
0.1
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.14

> <PUBCHEM_SHAPE_VOLUME>
92.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017690: 2-Ethyl-1-butanol

Structure for CHEM017690: 2-Ethyl-1-butanol