ContaminantDB: Showing structure for CHEM044254: 2-aminobutan-1-ol

22129
  -OEChem-09292105043D

17 16  0     1  0  0  0  0  0999 V2000
    2.0665    0.9237   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -1.7009    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.3834   -0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8127    0.7399    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.3243    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.7451   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.2547   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.6649    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.7121    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.4219    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -1.1216   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    0.7712   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.6305    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.1331    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.7943   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.7999    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.9948   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22129

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
15 0.36
16 0.36
17 0.4
2 -0.99
3 0.27
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000567100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.4708

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339928215720384197
20096714 4 18410575059067478392
21040471 1 18411980256312876872
23552449 1 18125439958376885424
5460574 1 9079107869449011025
5943 1 17025735924619127183

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.65
1.33
0.64
0.37
0.5
0.01
-1.03
-0.1
-0.05
0.01
0.03
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.513

> <PUBCHEM_SHAPE_VOLUME>
76

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044254: 2-aminobutan-1-ol

Structure for CHEM044254: 2-aminobutan-1-ol