C18H18ClNO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E3DC
FormulaC18H18ClNO4S
IUPAC InChI Key
VUBYHYLOASOACW-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H18ClNO4S/c1-12-2-8-15(9-3-12)25(23,24)17(18(20)22)11-10-16(21)13-4-6-14(19)7-5-13/h2-9,17H,10-11H2,1H3,(H2,20,22)/t17-/m1/s1
IUPAC Name
(2R)-5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-oxopentanamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)[C@@H](C(=O)N)CCC(=O)c1ccc(cc1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734381
ChEMBL ID 1704079
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:40:00 (hh:mm:ss)

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