C16H14N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DQNV
FormulaC16H14N4O
IUPAC InChI Key
OZOKTLGYHBOCHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N4O/c17-16-19-8-14(15(20-16)10-1-2-10)12-3-5-18-7-13(12)11-4-6-21-9-11/h3-10H,1-2,17H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=[CH]=C(C(=[N]=1)C1CC1)C1=CC=[N]=[CH]=C1c1cocc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344840
ChEMBL ID 3318874
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 7:26:17 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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