C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D8ZN
FormulaC19H17N3O4
IUPAC InChI Key
FIXNYJYEPZQCCQ-RGVLZGJSSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c1-12-16(17(22-26-12)13-7-4-3-5-8-13)19(24)21-20-11-14-9-6-10-15(25-2)18(14)23/h3-11,23H,1-2H3,(H,21,24)/b20-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1O)/C=N/NC(=O)c1c(C)onc1c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741551
ChEMBL ID 1976099
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time2:06:26 (hh:mm:ss)

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