C24H18O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8YG9
FormulaC24H18O6
IUPAC InChI Key
QLJHZXPIEDOOKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H18O6/c1-30-24(29)14-10-8-13(9-11-14)12-19(27)20-15-4-2-6-17(25)21(15)23(28)22-16(20)5-3-7-18(22)26/h2-11,20,25-26H,12H2,1H3
IUPAC Name
methyl 4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]benzoate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049240
ChEMBL ID 354118
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:29:45 (hh:mm:ss)

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