C19H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7H3X
FormulaC19H16N4O2
IUPAC InChI Key
XASVGYWGZSTBFX-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C19H16N4O2/c1-12-18(24)21-17-15(19(25)20-12)16(13-8-4-2-5-9-13)22-23(17)14-10-6-3-7-11-14/h2-12H,1H3,(H,20,25)(H,21,24)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1NC(=O)c2c(NC1=O)n(nc2c1ccccc1)c1ccccc1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273176
ChEMBL ID 1982801
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 Time2:24:04 (hh:mm:ss)

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