C16H17ClN6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VA09
FormulaC16H17ClN6O2S2
IUPAC InChI Key
VOJGYGTXDVBYBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17ClN6O2S2/c1-23-12(8-19-14(25)10-2-4-11(17)5-3-10)21-22-16(23)27-9-13(24)20-15-18-6-7-26-15/h2-5H,6-9H2,1H3,(H,19,25)(H,18,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=NCCS1)CSc1nnc(n1C)CNC(=O)c1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801113
ChEMBL ID 1510431
Visibility Public
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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 Time7:09:26 (hh:mm:ss)

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