C21H17NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RHPL
FormulaC21H17NO3S
IUPAC InChI Key
QQJYJVZBMJQJJP-KTYKIUSQSA-N
IUPAC InChI
InChI=1S/C21H17NO3S/c1-14-3-10-17(11-4-14)21-22-20(24)18(26-21)13-16-7-5-15(6-8-16)9-12-19(23)25-2/h3-13H,1-2H3/b12-9+,18-13-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)/C=C/c1ccc(cc1)/C=C/1\SC(=[N]=[C]1=O)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755013
ChEMBL ID 3353689
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 Time2:46:03 (hh:mm:ss)

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