C18H20ClNO4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F1L6
FormulaC18H20ClNO4S2
IUPAC InChI Key
AJLNKGWMAVYVCY-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C18H20ClNO4S2/c1-13-6-8-25-17(13)10-20(15-7-9-26(22,23)12-15)18(21)11-24-16-4-2-14(19)3-5-16/h2-6,8,15H,7,9-12H2,1H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)OCC(=O)N([C@@H]1CCS(=O)(=O)C1)Cc1sccc1C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937149
ChEMBL ID 1551413
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 Time1:54:48 (hh:mm:ss)

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