ContaminantDB: Showing structure for CHEM009648: Tris(2-hydroxypropyl)amine

24730
  -OEChem-10091909553D

34 33  0     1  0  0  0  0  0999 V2000
    3.4774   -1.2260   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -2.3671   -0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    3.6021   -0.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.0110   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.8683   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.5124   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.3674   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.3497   -0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5461   -1.9446   -0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9249    2.2894   -0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6243   -0.2939    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -2.0764    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    2.3905    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.8826   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.9766   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.0752   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.4652   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    1.8075   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.4167   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.6268   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -2.6580   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.0111   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.0023    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.2813    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.4162    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -3.0986    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.4197    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.8384    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    3.1240    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.7436    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.4331    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.2336   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -2.3179   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    3.5435   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24730

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
2 -0.68
3 -0.68
32 0.4
33 0.4
34 0.4
4 -0.81
5 0.27
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000609A00000001

> <PUBCHEM_MMFF94_ENERGY>
21.9084

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17112693692288459980
14817 1 8381186202044344139
15490181 7 17689718558486671125
16945 1 18266725909739716564
18410436 195 18197772409010418831
20645477 70 17545029863829792055
20711985 344 18336263449076264898
21524375 3 17762899866177030356
21930827 45 18198338442956028490
23419403 2 17327119732678147948
23526113 38 17898554634595376307
2748010 2 18268699679188013356
305870 269 17256796798811404424
528862 383 17545872093582131690
7364860 26 17620192469723383455
81228 2 18410573955091954977

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.74
3.65
1.23
3.04
2.87
0.53
-2.9
0.09
-2.99
0.03
-0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.016

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009648: Tris(2-hydroxypropyl)amine

Structure for CHEM009648: Tris(2-hydroxypropyl)amine