3D structure for N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE (DB08289)

3256857
  -OEChem-10051721173D

50 51  0     0  0  0  0  0  0999 V2000
    5.3411    1.3945   -0.9811 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4070    1.0017   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7162    0.0694    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3505    1.6959   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920    0.5133    0.0693 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4639   -1.0325    0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555   -0.7955   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.1006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479   -0.6280   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    1.2968    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.0092    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    0.2608    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.3405   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.5229   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.7167    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.5011   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.8865    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.3314   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -0.8624   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -0.7124    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.1254   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    0.2501    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666   -0.3622    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033    0.5787    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -1.1505   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -1.5015    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.0572    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    0.4095    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945   -1.6023   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    0.0098   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.0484    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.6807    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049    0.1725    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.7142    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.2322    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.4036    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.3274   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.2721   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.5211    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.4359   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -2.8218    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.1689   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -1.9310    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.9722    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.6375   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085    0.5577   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.1668    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -0.6034    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5187   -1.2798   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4430    0.6977    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB08289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKJXWOJUCCBWSC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CCCC(=O)NC1=CC=C(CC[N+]2([O-])CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

> <INCHI_KEY>
RKJXWOJUCCBWSC-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O4

> <MOLECULAR_WEIGHT>
334.41

> <EXACT_MASS>
334.18925733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975457055987569

> <JCHEM_AVERAGE_POLARIZABILITY>
36.554607563542255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.2027249187672888

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.327729155009587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.473917704175502

> <JCHEM_PKA_STRONGEST_BASIC>
3.847265234536067

> <JCHEM_POLAR_SURFACE_AREA>
89.46000000000001

> <JCHEM_REFRACTIVITY>
93.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE (DB08289)

Structure for N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE (DB08289)