ContaminantDB: Showing structure for CHEM045866: 1-(4-Methoxyphenyl)piperazine (pMeOPP)

269722
  -OEChem-10101916433D

30 31  0     0  0  0  0  0  0999 V2000
    4.1251   -0.3149   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    0.0038    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    0.0973   -0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.0305   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -1.2039    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    1.3223   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -0.8326    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -0.0766    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.0175    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.2534   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.9380    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -1.3329   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.2372   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8421    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.6805   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    1.9689   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.8217    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.8028   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    1.8289    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    2.0066   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -1.7419    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.3911    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.3281    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.9395    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -2.1230   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.8248    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.2500   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    0.6037    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.0815    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.6944   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
269722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.28
2 -0.84
23 0.36
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.9
4 0.37
5 0.37
6 0.27
7 0.27
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
6 2 3 4 5 6 7 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00041D9A00000001

> <PUBCHEM_MMFF94_ENERGY>
50.9485

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289199056018933
11401426 45 18131626799011595768
11471102 20 18273494563729389990
12032990 46 18341620291354412006
12236239 1 16200434663185485939
12500047 106 18260824891337693491
12932764 1 15913318049078240787
13214271 11 18409164424440774357
13380535 76 18410855451733860807
13760787 19 17967251996913819946
14325111 11 18410292505879786197
14993402 34 15985098609035519253
15219456 202 18411421678662647151
15309172 13 17846782909925582007
15375358 24 18411981347181926442
15653759 3 18259704510162983609
16945 1 17632291264000235170
17844478 74 18335708238843581137
18175812 5 18336265725334754117
18186145 218 18190467064587003543
18522853 276 18413672408966315161
19026448 5 16877944945123739094
200 152 17774997999456335991
20201158 50 18412546487800816307
20279233 1 18409453578824492599
20645477 56 18187928331494885909
20645477 70 17987798497302712494
22485316 2 18333448742158481234
23402539 116 17676199191092115119
23402655 69 18129653107036708701
23557571 272 18040720208192660276
23559900 14 18264768758121807242
474 4 15911895397370634306
5104073 3 18337110068518063891
53812653 166 18412260631888801098
6333449 129 18334574633944679703
69090 78 18342172276504493391
8809292 202 18261679263211792187

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
8.4
1.43
0.76
1.99
0.07
0
-1.35
-0.66
-0.26
0.07
-0.2
0.01
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.955

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045866: 1-(4-Methoxyphenyl)piperazine (pMeOPP)

Structure for CHEM045866: 1-(4-Methoxyphenyl)piperazine (pMeOPP)