{4-[(6-Chloro-2-naphthyl)sulfonyl]-1-piperazinyl[1-(4-pyridinyl)-4-piperidinyl]methanone | C25H27ClN4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8V17
FormulaC25H27ClN4O3S
IUPAC InChI Key
QGAJNGGLPDCYDG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H28ClN4O3S/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/h1-5,9-10,17-19H,6-8,11-16H2
IUPAC Name
Common Name{4-[(6-Chloro-2-naphthyl)sulfonyl]-1-piperazinyl[1-(4-pyridinyl)-4-piperidinyl]methanone
Canonical SMILES (Daylight)
Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)[C@@H]1CCN(CC1)C1=CC=[N]=CC1
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID313549
ChemSpider ID393768
ChEMBL ID 270527
PDB hetId ZEN
Visibility Public
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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time0:06:46 (hh:mm:ss)

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