ContaminantDB: Showing structure for CHEM022616: 4-Aminobenzoyl-(beta)-alanine

719629
  -OEChem-10191918283D

27 27  0     0  0  0  0  0  0999 V2000
   -0.3996    2.3187   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -1.3015   -1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -1.7650    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    0.4806    0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.2664   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    0.9642    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.5515   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5592    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.2093    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.8994   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -0.3644    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.6488   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.2884   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.9754    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.9498   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.5577    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    2.0562    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    0.9589   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.9561   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.4622    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    1.6229   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.6202    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    0.5502   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.6987    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -1.9458    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.0297   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -2.2735   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
719629

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
25
23
20
26
24
19
8
22
13
2
3
12
4
15
17
14
10
21
5
9
16
18
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.66
2 -0.65
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.5
3 -0.57
4 -0.73
5 -0.9
6 0.3
7 0.06
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 15 anion
6 8 10 11 12 13 14 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>
000AFB0D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0307

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18343864398496470234
11471102 22 14476964475612604552
11806522 49 18261114071765256072
12251169 10 13039184827402991657
12346177 29 18060132107909607525
12500047 106 17773036354484990513
12553582 1 18261108547967705025
12633257 1 15410614830426741135
13296908 3 18059850692693115585
14123255 352 8070027748626468322
14123260 362 11314309434205579111
14252887 29 14692575377884299790
14576447 43 18187365437128035146
17844478 74 15482393054032249552
1798214 20 18334849528704659615
18186145 218 16153432756884819209
18915474 69 18335424581807264870
19107657 162 17418375796316721687
19422 9 18411428314329123116
200 152 18040999510042402104
20279233 1 16415200048919988853
20281475 54 18341618074903354520
20291156 8 18341050830325528431
20361792 2 18411134762215710013
20645477 70 16153710852249484010
20671657 53 18339081592020503049
21524375 3 9007053561172016417
21634736 98 18261959660140901894
21713013 43 17386006238752341131
221490 88 17970641898114086074
22485316 2 18341894065227985552
22646028 28 18412263930276030239
22926399 65 11818996279171229006
232386 152 18272654571168675237
23402539 116 18187930534722950598
23402655 69 17531246097878319644
23557571 272 17987518104963812592
305870 269 9511193927515901641
4028521 119 14129052608621722999
57096353 35 17968675860123912852
602551 16 17489586783729266310
603831 33 17895192143506530832

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
8.4
1.68
1.16
0.59
0.17
0.14
-4.44
1.71
0.78
0.09
0.26
-0.15
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.543

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022616: 4-Aminobenzoyl-(beta)-alanine

Structure for CHEM022616: 4-Aminobenzoyl-(beta)-alanine