C20H16O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BFEL
FormulaC20H16O6
IUPAC InChI Key
HKBPMOORYUNYCE-HNQUOIGGSA-N
IUPAC InChI
InChI=1S/C20H16O6/c21-17-9-5-15(6-10-17)13-25-19(23)3-1-2-4-20(24)26-14-16-7-11-18(22)12-8-16/h1,3,5-12,21-22H,13-14H2/b3-1+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OCc1ccc(cc1)O)/C=C/C#CC(=O)OCc1ccc(cc1)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID714649
Tautomer Group IDNone
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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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 Time2:28:05 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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