C19H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYBG
FormulaC19H18N4O3
IUPAC InChI Key
VZCZPDQJDSDGQM-RGVLZGJSSA-N
IUPAC InChI
InChI=1S/C19H18N4O3/c1-23-18(19(25)22-14-8-4-6-10-17(14)26-2)15(12-21-23)20-11-13-7-3-5-9-16(13)24/h3-12,24H,1-2H3,(H,22,25)/b20-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)c1c(/N=C/c2ccccc2O)cnn1C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824534
ChEMBL ID 3211947
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 Time2:18:00 (hh:mm:ss)

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