C20H22N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NNOE
FormulaC20H22N2O2S
IUPAC InChI Key
OTKLHQNJZBFUAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22N2O2S/c1-13(23)22-15-7-5-6-14(10-15)17-11-16-18(25-17)20(12-21-19(16)24)8-3-2-4-9-20/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1cccc(c1)c1cc2c(s1)C1(CCCCC1)CNC2=O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016869
ChEMBL ID 2016998
Visibility Public
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1H NMR Spectrum

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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 Time1:09:26 (hh:mm:ss)

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