4-Propyl-7-(2-pyrimidinyloxy)-2H-chromen-2-one | C16H13N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4GPP
FormulaC16H13N2O3
IUPAC InChI Key
GRFBJZZIPZJIGD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O3/c1-2-4-11-9-15(19)21-14-10-12(5-6-13(11)14)20-16-17-7-3-8-18-16/h3,5-10H,2,4H2,1H3
IUPAC Name
Common Name4-Propyl-7-(2-pyrimidinyloxy)-2H-chromen-2-one
Canonical SMILES (Daylight)
CCCc1cc(=O)oc2c1ccc(c2)O[C]1=NC=CC=[N]=1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320263
ChemSpider ID1573491
ChEMBL ID 1303632
Visibility Public
Molecule Tags

Force Field Parameters

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.

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Data

Current Processing StateCompleted
Total Processing Time9:59:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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