C20H17ClN6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2GD7
FormulaC20H17ClN6OS
IUPAC InChI Key
VZLBMTANYODELS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClN6OS/c1-11-4-3-5-13(21)17(11)27-18(28)12-6-7-14-15(10-12)29-20(24-14)26-16-8-9-23-19(22-2)25-16/h3-10,22,26H,1-2H3,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C]1=[N]=[CH]=CC(=[N]=1)NC1=[N]=[C]2=CC=C(C=C2S1)C(=O)Nc1c(C)cccc1Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907860
ChEMBL ID 86386
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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Current Processing StateCompleted
Total Processing Time2:48:04 (hh:mm:ss)

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