N-(2,9-Dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-furamide | C15H13N3O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0JYI
FormulaC15H13N3O3
IUPAC InChI Key
MQOOTKCKQOKUID-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N3O3/c1-9-5-3-7-18-13(9)16-10(2)12(15(18)20)17-14(19)11-6-4-8-21-11/h3-8,12H,1-2H3,(H,17,19)
IUPAC Name
Common NameN-(2,9-Dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-furamide
Canonical SMILES (Daylight)
Cc1c2=[N]=C([C@@H](C(=O)n2ccc1)NC(=O)c1occc1)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID281171
ChemSpider ID18414031
ChEMBL ID 1396160
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 Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use