C21H15Cl2N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)STMH
FormulaC21H15Cl2N5O3S
IUPAC InChI Key
UTZQHBFABXPAOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18Cl2N5O3S/c1-32(31,26-12-24)16-6-2-13(3-7-16)20(29)27-18-8-4-14(22)10-17(18)21(30)28-19-9-5-15(23)11-25-19/h2-11,15,26,31H,1H3,(H,27,29)(H,28,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cl[C@@H]1C=CC(=[N]=C1)NC(=O)c1c(ccc(Cl)c1)NC(=O)c1ccc(cc1)[S@](O)(NC#N)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028328
ChEMBL ID 3392112
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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Data

Current Processing StateCompleted
Total Processing Time6:28:56 (hh:mm:ss)

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