C20H10ClN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IE0B
FormulaC20H10ClN4O2S
IUPAC InChI Key
VJTMRGXPBYGKSX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H13ClN4O2S/c21-12-7-5-11(6-8-12)15-9-28-18-16(15)17(22-10-23-18)24-25-19(26)13-3-1-2-4-14(13)20(25)27/h1-9,16H,10H2,(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=CSC2=NCN=C([C@H]12)NN1C(=O)c2c(C1=O)cccc2
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID763345
ChEMBL ID 3326512
Visibility Public
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NMR Parameters

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 Time11:08:18 (hh:mm:ss)

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