ContaminantDB: Showing structure for CHEM044468: 4-[(3-hydroxypropyl)amino]-3-nitrophenol

5463795
  -OEChem-10101915483D

27 27  0     0  0  0  0  0  0999 V2000
    5.8626   -0.0633    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -1.6043    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.8414    0.0031 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0657    2.4588   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.1645   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    2.0545   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.7356   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.0377   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -0.2571   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.6531   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.8709   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -1.6338   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.2034    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -2.0835    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.1650    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -1.3716   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.3824    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.7109   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.6964    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.1552   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.5213    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.4899   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -2.3885   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.8974    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -3.1506    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.6663    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -0.8363    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5463795

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.13
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 0.08
2 -0.53
20 0.4
23 0.15
24 0.15
25 0.15
26 0.4
27 0.45
3 -0.52
4 -0.52
5 -0.87
6 0.91
7 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00535EF300000001

> <PUBCHEM_MMFF94_ENERGY>
49.01

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18126576609020062673
10989021 7 18339079414113342424
11680986 33 17977946018714538483
12032990 46 18337955709219754635
16945 1 18410576201882310935
187816 3 18040714796497190483
193761 8 17906171750942623943
200 152 18186798101791458406
20510252 161 18342740672006674994
20645477 56 18339366236651390676
20871998 184 18273214179426628423
21029758 11 18340481270496390983
21029758 27 18262525904566412735
21267235 1 18337117855373405098
21339142 126 18343578559875587927
21339142 51 18335977636324737439
21426921 1 18410293571258775788
2297311 6 18342187669735646318
2306618 200 18201726110952714082
23380061 127 18409445865332130950
23402539 116 18343294886123522151
23557571 272 18272942600692747684
23559900 14 18055632812135107246
23598294 1 18336535015478742394
2748010 2 18266446789011907853
4214541 1 18338516331870288814
43471831 8 18261952938496744970
5104073 3 18341046303794080658
559249 180 18192144898706037930
573450 72 18189042124052230866
68521 5 18409448081139616869
7364860 26 17909268323172454465
81228 2 18338252486958848961
9709674 26 18339931428889405798

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
8.28
2.46
0.58
13.37
1.69
0
-2.89
0.04
-2.45
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.309

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044468: 4-[(3-hydroxypropyl)amino]-3-nitrophenol

Structure for CHEM044468: 4-[(3-hydroxypropyl)amino]-3-nitrophenol