C20H15ClN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQA1
FormulaC20H15ClN4O2S
IUPAC InChI Key
WQDCIJVLPCPFBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15ClN4O2S/c1-12-4-2-3-5-16(12)23-17(26)11-28-20-24-18(15(10-22)19(27)25-20)13-6-8-14(21)9-7-13/h2-9H,11H2,1H3,(H,23,26)(H,25,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=[C](=[N]=C(NC1=O)SCC(=O)Nc1ccccc1C)c1ccc(cc1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748968
ChEMBL ID 2382390
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:28:03 (hh:mm:ss)

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