C23H20O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0E26
FormulaC23H20O5
IUPAC InChI Key
IGTVSCBNMFRKPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H20O5/c1-27-22-20(26)12-14-5-8-16-17(21(14)23(22)28-2)9-10-19(25)18(16)11-13-3-6-15(24)7-4-13/h3-10,12,24-26H,11H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(O)cc2c(c1OC)c1ccc(c(c1cc2)Cc1ccc(cc1)O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1249892
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:58:03 (hh:mm:ss)

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