Diethyl6-hydroxy-2-oxo-2H-chromen-3-ylphosphonate | C13H15O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)80MM
FormulaC13H15O6P
IUPAC InChI Key
UTDNFPGHLMHWTI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15O6P/c1-3-17-20(16,18-4-2)12-8-9-7-10(14)5-6-11(9)19-13(12)15/h5-8,14H,3-4H2,1-2H3
IUPAC Name
3-diethoxyphosphoryl-6-hydroxychromen-2-one
Common NameDiethyl6-hydroxy-2-oxo-2H-chromen-3-ylphosphonate
Canonical SMILES (Daylight)
CCOP(=O)(c1cc2cc(O)ccc2oc1=O)OCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335294
ChemSpider ID335173
ChEMBL ID 1969510
Visibility Public
Molecule Tags

Format

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 8:30:39 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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