C20H18O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JWWM
FormulaC20H18O5
IUPAC InChI Key
NMRUIRRIQNAQEB-NSNJNVGSSA-N
IUPAC InChI
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21-22,24H,1H3/b9-4-,10-5+,17-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1OC)/C=C/C(=O)/C=C(/O)\C=C/c1ccc(cc1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID306472
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, 4:52:48 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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