ContaminantDB: Showing structure for CHEM042637: 4-amino-2-(aminomethyl)phenol

5463813
  -OEChem-10101914393D

20 20  0     0  0  0  0  0  0999 V2000
   -1.7460    1.8113    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.4473   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -1.2057   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.3185    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -1.0057    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.0717    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    1.0610    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.4452   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.6874   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.9343   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -1.8774    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.3546    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.1479    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.7613   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    1.4342   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -2.0766   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -0.6468   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -0.7527   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.2069    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    2.7428   -0.0679 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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463813

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.36
17 0.36
18 0.4
19 0.4
2 -0.99
20 0.45
3 -0.9
4 -0.14
5 0.41
6 -0.15
7 0.08
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00535F0500000001

> <PUBCHEM_MMFF94_ENERGY>
31.8749

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334582342930934980
12423570 1 12312908898222441563
14128692 85 18341337759641582238
16945 1 18192720174481810424
18185500 45 18262521364495700714
20871998 184 18271529671699224726
21040471 1 17976824185819945576
23552423 10 18259991474245015974
241688 4 18335139761003694464
2748010 2 18409730651380636156
29004967 10 18118690056530768627
5084963 1 18273218611943699482

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.34
1.92
0.68
0.05
0.58
0.01
-1.47
0.35
0.19
0.06
0.17
-0.08
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.516

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042637: 4-amino-2-(aminomethyl)phenol

Structure for CHEM042637: 4-amino-2-(aminomethyl)phenol