ContaminantDB: Showing structure for CHEM044447: 4-chloro-N-cyclopentylbenzylamine

834083
  -OEChem-10101915473D

30 31  0     0  0  0  0  0  0999 V2000
   -5.4449   -0.0527   -0.6908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.4287   -0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.4344    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.8940   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.9563    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.4228   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -0.9117    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -0.0264    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.0326    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.1034    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -1.1747   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    1.0971    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -1.1810   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -0.0449   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.1001    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9768   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.4052   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.7281   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.2284    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.1386    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    0.3283   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -1.7492   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -0.9948    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    1.3677   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    0.6187    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -1.0413    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.9988    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -2.0645   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    1.9897    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -2.0780   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
834083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
9
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
2 -0.9
24 0.36
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
5 3 4 5 6 7 rings
6 9 10 11 12 13 14 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>
000CBA2300000001

> <PUBCHEM_MMFF94_ENERGY>
22.9432

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 10231753401354214238
10465860 250 17418088798049024378
11471102 20 17748548134885322504
12236239 1 18334011683585063499
13167823 11 18411138026343395058
13214271 11 13479134601474482467
14123238 8 18272089396121449169
14252887 29 14261357951125556292
14386348 63 16200435775291917478
14911166 2 18271801341982847765
15242433 33 18408604772858978670
17834072 33 18334575775868027262
17834072 8 18186803552278861670
17870717 6 17846230954840220063
18186145 218 16877663474352318624
187816 3 18272650156306194371
1986462 14 17988926660625346209
200 152 18343018895566470241
20279233 1 16630811010540575910
20300324 65 18273215300734891241
20374829 77 17632289099595148551
20432913 95 14333414453782835814
20645476 183 18187640336705137219
20645477 56 13479133501408960003
20645477 70 17894908482602976322
20871999 31 18343016675654291473
21119208 17 18334856125542083767
22485316 2 18343581854563487282
22646028 1 18341894082523684938
22854114 59 14706927345610302649
23402539 116 18059851736602413365
23402655 69 18259705588479466700
23557571 272 17418103082889224185
23559900 14 18129935797225283728
29717793 49 18343304739052396574
300161 21 18334852844651325772
449060 50 7853577915325531904
474 4 17531816873747580764
522135 26 17748542628589627578
559249 180 18268988683374606746
573450 72 18271239430889331514
58051976 100 18411418448794603647
67856867 119 18266452282349283352
9709674 26 18272378559322358662
9971528 1 18113337510227479692

> <PUBCHEM_SHAPE_MULTIPOLES>
285
11.25
1.21
0.9
1.46
0.09
0.02
0.32
2.78
-0.12
-0.02
0.07
-0.08
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.767

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044447: 4-chloro-N-cyclopentylbenzylamine

Structure for CHEM044447: 4-chloro-N-cyclopentylbenzylamine