Medicagol | C16H8O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1GGQ
FormulaC16H8O6
IUPAC InChI Key
URMVEUAWRUQHON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
IUPAC Name
Common NameMedicagol
Canonical SMILES (Daylight)
Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OCO1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID158038
ChemSpider ID4477641
ChEMBL ID 99941
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 Time2 days, 0:56:26 (hh:mm:ss)

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Calculated Solvation Free Energy

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