5-Bromo-1-(diphenylmethyl)-2,4(1H,3H)-pyrimidinedione | C17H13BrN2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S6K3
FormulaC17H13BrN2O2
IUPAC InChI Key
LQZKEZYPIVMPOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22)
IUPAC Name
5-bromo-1-[di(phenyl)methyl]pyrimidine-2,4-dione
Common Name5-Bromo-1-(diphenylmethyl)-2,4(1H,3H)-pyrimidinedione
Canonical SMILES (Daylight)
Brc1cn(c(=O)[nH]c1=O)C(c1ccccc1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323623
ChemSpider ID3253668
ChEMBL ID 1414402
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 21:56:02 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation