C17H19N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QPYF
FormulaC17H19N3O4S
IUPAC InChI Key
WWYRIHRQIOINLV-VSLWDWNJSA-N
IUPAC InChI
InChI=1S/C17H19N3O4S/c1-12(15-8-5-9-25-15)20-24-11-16(21)19-18-10-13-6-4-7-14(22-2)17(13)23-3/h4-10H,11H2,1-3H3,(H,19,21)/b18-10+,20-12+
IUPAC Name
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
Common Name
Canonical SMILES (Daylight)
COc1c(/C=N/NC(=O)CO/N=C(/c2cccs2)\C)cccc1OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824616
ChEMBL ID 3213479
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:08:03 (hh:mm:ss)

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