(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE | C21H22ClN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)65CD
FormulaC21H22ClN3O3S
IUPAC InChI Key
AYLAUQFAIHHGOM-RBUKOAKNSA-N
IUPAC InChI
InChI=1S/C21H23ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-7,9,11,18-19,24-25H,8,10,12-14H2/t18-,19+/m0/s1
IUPAC Name
Common Name(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Canonical SMILES (Daylight)
Clc1ccc(cc1)CO[C@@H]1C[C@@H](CNS(=O)(=O)c2c3CC=[N]=Cc3ccc2)NC1
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID313494
ChemSpider ID4484361
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:32 (hh:mm:ss)

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