C21H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E8QF
FormulaC21H18N4O3S
IUPAC InChI Key
XOQIENHRMZEKQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N4O3S/c26-21(23-14-16-6-11-20-22-12-13-25(20)15-16)24-17-7-9-19(10-8-17)29(27,28)18-4-2-1-3-5-18/h1-13,15H,14H2,(H2,23,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)NCc1ccc2=[N]=[CH]=Cn2c1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022600
ChEMBL ID 2391585
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 Time1:59:22 (hh:mm:ss)

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