C17H18N2O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RRSN
FormulaC17H18N2O6S
IUPAC InChI Key
HRCNEUXZQPRLHM-QGMBQPNBSA-N
IUPAC InChI
InChI=1S/C17H19N2O6S/c1-5-25-17(21)14-9(2)10(3)26-16(14)18-8-11-6-12(24-4)7-13(15(11)20)19(22)23/h6-8,20H,5H2,1-4H3,(H,22,23)/b18-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c(/N=C/c2cc(OC)cc(c2O)[N+](=O)[O-])sc(c1C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823637
ChEMBL ID 3190378
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time4 days, 20:26:47 (hh:mm:ss)

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