Hypolaetin | C15H10O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0RDX
FormulaC15H10O7
IUPAC InChI Key
ASOIXDIITRKTOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one
Common NameHypolaetin
Canonical SMILES (Daylight)
Oc1cc(O)c2c(c1O)oc(c1ccc(c(c1)O)O)cc2=O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID719562
ChemSpider ID4444967
ChEMBL ID 1829395
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:

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Data

Current Processing StateCompleted
Total Processing Time5:42:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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