C21H17N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)02GB
FormulaC21H17N3O5S
IUPAC InChI Key
IDIKVOPOIKOTDB-HZHRSRAPSA-N
IUPAC InChI
InChI=1S/C21H17N3O5S/c1-2-29-20(28)15(23-24-21(22)30)10-16(25)13-8-5-9-14-17(13)19(27)12-7-4-3-6-11(12)18(14)26/h3-9H,2,10H2,1H3,(H3,22,24,30)/b23-15+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)/C(=N/NC(=S)N)/CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022639
ChEMBL ID 2393468
Visibility Public
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NMR Parameters

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 Time2:48:06 (hh:mm:ss)

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