C22H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T0FF
FormulaC22H17NO2S
IUPAC InChI Key
DQILBIVDCLMKJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17NO2S/c1-25-19-10-4-5-11-20(19)26-22-17-9-3-2-7-15(17)13-18(21(22)24)16-8-6-12-23-14-16/h2-14,24H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1Sc1c(O)c(cc2c1cccc2)C1=CC=[CH]=[N]=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755042
ChEMBL ID 3354848
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 Time2:56:22 (hh:mm:ss)

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