ContaminantDB: Showing structure for CHEM009282: 2-Isopropylaminoethanol

7994
  -OEChem-10091909483D

20 19  0     0  0  0  0  0  0999 V2000
    3.2506    0.2682   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -0.5853    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    0.0318   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.1773   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.4345    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -0.8297    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.4968    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    0.0965   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.6713    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.1927    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.2736   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    1.8320    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.4491    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    2.1447   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -1.8387   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.3961   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.9213    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.5045   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.5696    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.1477    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 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
M  END
> <PUBCHEM_COMPOUND_CID>
7994

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.9
20 0.4
3 0.27
4 0.27
7 0.28
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 3 5 6 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>
00001F3A00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5795

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342447188348779979
12932764 1 17275094025217440110
14325111 11 18410011009728997358
14390081 3 18342734109470836720
16714656 1 18272649069299790279
23552423 10 18190181191653783682
29004967 10 16343706534010928426
5460574 1 10159701300146817758

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
4.5
1.11
0.64
2.39
0.3
0
-0.36
0.03
-0.71
0.09
-0.04
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.629

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009282: 2-Isopropylaminoethanol

Structure for CHEM009282: 2-Isopropylaminoethanol