C20H14ClN5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)86NT
FormulaC20H14ClN5O2S
IUPAC InChI Key
LXHSPQDCTKLVDN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14ClN5O2S/c21-17-2-1-3-19(16(17)11-22)29(27,28)26-14-7-4-12(5-8-14)13-6-9-15-18(10-13)24-25-20(15)23/h1-10,26H,(H3,23,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(cc1)c1ccc2c(c1)[nH]nc2N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755081
ChEMBL ID 3356026
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 Time2:45:45 (hh:mm:ss)

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