C25H26O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GQJ8
FormulaC25H26O7
IUPAC InChI Key
WBZFJIUKIBWUDT-YDWXAUTNSA-N
IUPAC InChI
InChI=1S/C25H26O7/c1-3-29-24(27)17-31-22-13-7-19(8-14-22)5-11-21(26)12-6-20-9-15-23(16-10-20)32-18-25(28)30-4-2/h5-16H,3-4,17-18H2,1-2H3/b11-5+,12-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)COc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(cc1)OCC(=O)OCC
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID367020
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 Time0:08:35 (hh:mm:ss)

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Calculated Solvation Free Energy

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