3D structure for [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone (DB01836)

446399
  -OEChem-10051719433D

61 65  0     0  0  0  0  0  0999 V2000
   -3.6195    6.0447    1.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -2.1800   -0.8994 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -2.9031    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -2.9434   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -2.0991   -2.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.9157    0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.1198    0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.6805   -0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    2.5323   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -1.9140    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -2.3209    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.4017    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.5669   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.3439   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.6224    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -2.5961   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -3.6623    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.8689   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -2.9369    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    0.7599   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.5341   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.4120   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    2.0169    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    0.5045   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -0.3089    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.8198   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    2.0671    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.9917    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    1.3178   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569    2.8511    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    2.8953   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    3.3826    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    4.1959   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.4392    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.2293   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -3.4013    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.1095    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.1073    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.0925   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -1.8248    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.8978   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.1805   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    1.4172   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -3.5478   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.9727   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -3.8203    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -4.6480    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.8932   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -1.7229   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -3.5634    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.9900    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -0.5365   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.3378    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    0.3141   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -1.1171    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.1582    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078    1.0837   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    3.8284    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    2.7286   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    3.5811    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    5.0094   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 22 52  1  0  0  0  0
 23 30  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2

> <INCHI_KEY>
ZLAKCKVFSRSENR-UHFFFAOYSA-N

> <FORMULA>
C25H27ClN4O3S

> <MOLECULAR_WEIGHT>
499.025

> <EXACT_MASS>
498.149239147

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9813599103411736

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64954078813839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.854237673666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.721379640089557

> <JCHEM_POLAR_SURFACE_AREA>
73.82000000000001

> <JCHEM_REFRACTIVITY>
133.65349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone (DB01836)

Structure for [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone (DB01836)