C20H13N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OZ1G
FormulaC20H13N3O4S
IUPAC InChI Key
OIQRTOJREFJHPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N3O4S/c1-28(26,27)16-4-2-3-15(11-16)17-9-10-19-21-12-18(23(19)22-17)13-5-7-14(8-6-13)20(24)25/h2-12H,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1ccc(cc1)c1cnc2n1nc(cc2)c1cccc(c1)S(=O)(=O)C
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1755071
ChEMBL ID 3355641
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:35:20 (hh:mm:ss)

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