Tangeritin | C20H20O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OSYP
FormulaC20H20O7
IUPAC InChI Key
ULSUXBXHSYSGDT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
IUPAC Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
Common NameTangeritin
Canonical SMILES (Daylight)
COc1c2c(=O)cc(oc2c(OC)c(OC)c1OC)c1ccc(cc1)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1249867
ChemSpider ID61389
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:42:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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