3D structure for (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime (DB08553)

11653652
  -OEChem-10051721233D

51 55  0     0  0  0  0  0  0999 V2000
   -7.2495    1.4667   -0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7774   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    1.5159    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.5641    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.2605   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -4.8117    0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.4558   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.2196    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.0999   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.9252    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    1.8108   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.3738   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.3506   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.8185   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.5573   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.9112    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580    1.0995    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.9485   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    1.2695    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    0.7145    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    1.1646   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.5981   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.7966   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.1787    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -2.8908   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -2.7741    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -4.1948   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -4.0833    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.5288   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.1446    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    1.5842    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.3798   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    0.0149   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.6847    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    3.0134    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726    2.8942   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    1.4873   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.5115    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    2.4486   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.2253    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.9896    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    2.2460    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    0.4803    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    0.6830    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.4741   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.8283   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -2.4557   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.2463    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -4.7966   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -4.5969    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493    1.5234   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 51  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+

> <INCHI_KEY>
KWEFZSZCLBHIEQ-YYADALCUSA-N

> <FORMULA>
C22H23N5O

> <MOLECULAR_WEIGHT>
373.4509

> <EXACT_MASS>
373.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7227188156947904

> <JCHEM_AVERAGE_POLARIZABILITY>
41.927591597682344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.1353030176125942

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.41656195867497

> <JCHEM_PKA_STRONGEST_BASIC>
10.123187598728181

> <JCHEM_POLAR_SURFACE_AREA>
75.33

> <JCHEM_REFRACTIVITY>
120.35069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime (DB08553)

Structure for (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime (DB08553)