N-(2,4-Dimethylphenyl)-2-oxo-2-(2,4,6-trioxohexahydro-5-pyrimidinyl)acetamide | C14H13N3O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8LG5
FormulaC14H13N3O5
IUPAC InChI Key
IIHBLOCSNFUZHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O5/c1-6-3-4-8(7(2)5-6)15-13(21)10(18)9-11(19)16-14(22)17-12(9)20/h3-5,9H,1-2H3,(H,15,21)(H2,16,17,19,20,22)
IUPAC Name
N-(2,4-dimethylphenyl)-2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide
Common NameN-(2,4-Dimethylphenyl)-2-oxo-2-(2,4,6-trioxohexahydro-5-pyrimidinyl)acetamide
Canonical SMILES (Daylight)
O=C1NC(=O)C(C(=O)N1)C(=O)C(=O)Nc1ccc(cc1C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335278
ChemSpider ID327543
ChEMBL ID 1968851
Visibility Public
Molecule Tags

Format

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, 13:07:05 (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