C21H14N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JL82
FormulaC21H14N4O3S2
IUPAC InChI Key
GBRUSWJJBGASFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14N4O3S2/c22-13-16-12-17(30(26,27)25-21-23-14-24-29-21)10-11-19(16)28-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-12,14,25H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cc(ccc1Oc1ccccc1c1ccccc1)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820146
ChEMBL ID 2323648
Visibility Public
Molecule Tags

Format

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NMR Parameters

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 Time6:22:05 (hh:mm:ss)

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