C17H14O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OJVN
FormulaC17H14O5
IUPAC InChI Key
CNLCKXJELXPRHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14O5/c1-2-21-17-12(19)9-14-15(16(17)20)11(18)8-13(22-14)10-6-4-3-5-7-10/h3-9,19-20H,2H2,1H3
IUPAC Name
6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
Common Name
Canonical SMILES (Daylight)
CCOc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358374
ChEMBL ID 189339
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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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:52:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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