C17H19N5O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N0QV
FormulaC17H19N5O5S
IUPAC InChI Key
FBNALMPXTZZCEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N5O5S/c1-4-22-14-13(15(24)21-17(22)25)19-16(20-14)28-8-12(23)18-9-5-6-10(26-2)11(7-9)27-3/h5-7,20H,4,8H2,1-3H3,(H,18,23)(H,21,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C(=O)NC(=O)[C]2=C1NC(=[N]=2)SCC(=O)Nc1ccc(c(c1)OC)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028314
ChEMBL ID 3360900
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:04:28 (hh:mm:ss)

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