Methyl5,6-diphenyl-1,2,4-triazine-3-carboxylate | C17H13N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z1L6
FormulaC17H13N3O2
IUPAC InChI Key
WKHRVPOYSLPHDF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13N3O2/c1-22-17(21)16-18-14(12-8-4-2-5-9-12)15(19-20-16)13-10-6-3-7-11-13/h2-11H,1H3
IUPAC Name
methyl 5,6-di(phenyl)-1,2,4-triazine-3-carboxylate
Common NameMethyl5,6-diphenyl-1,2,4-triazine-3-carboxylate
Canonical SMILES (Daylight)
COC(=O)[C]1=NN=C(C(=[N]=1)c1ccccc1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327270
ChemSpider ID4912146
ChEMBL ID 1522357
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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, 17:18:17 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation