ContaminantDB: Showing structure for CHEM016094: 2-(1-Aziridinyl)ethanol

14074
  -OEChem-10091911163D

15 15  0     0  0  0  0  0  0999 V2000
   -2.7181   -0.0805   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.0109    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.6322   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.8156   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.3857   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.2937    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.3325   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.8699    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    1.5542    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.1169   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.4712   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.2000   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    1.3835    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    0.0132    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.0458   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  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
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 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>
14074

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
15 0.4
2 -0.59
3 -0.04
4 -0.04
5 0.27
6 0.28
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000036FA00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7572

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17313100865108582269
20096714 4 18261960746751829452
21040471 1 18341332296474856202
24536 1 18408601482818811634
29004967 10 18113624464938641362
5460574 1 11818992980604625475

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
3.42
0.82
0.69
1.51
0.05
-0.01
0
0.34
-0.34
0.04
0.02
0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.903

> <PUBCHEM_SHAPE_VOLUME>
74.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016094: 2-(1-Aziridinyl)ethanol

Structure for CHEM016094: 2-(1-Aziridinyl)ethanol