C19H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WVSP
FormulaC19H14N4O3
IUPAC InChI Key
WCMHIUCJRBCWHY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16N4O3/c1-2-26-18(25)17(24)23(15-6-4-3-5-7-15)19-21-13-10-16(22-19)14-8-11-20-12-9-14/h3-13H,2H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C(=O)N([C]1=NC=CC(=[N]=1)c1ccncc1)c1ccccc1
Number of atoms40
Net Charge-2
Forcefieldmultiple
Molecule ID1402214
ChEMBL ID 329775
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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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 Time2:38:19 (hh:mm:ss)

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