C19H14N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_OWX
FormulaC19H14N4
IUPAC InChI Key
LCVOHOKQPOWXQT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16N4/c1-3-7-14(8-4-1)17-18(16-11-12-20-13-21-16)23-19(22-17)15-9-5-2-6-10-15/h1-10,12-13,18,23H,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C1=[N]=C([C@H](N1)C1=[N]=[CH]=[N]=CC1)c1ccccc1
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID8961
ChEMBL ID 302805
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:04:50 (hh:mm:ss)

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