C28H20O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EDZA
FormulaC28H20O6
IUPAC InChI Key
NHCQSLSSZLJKBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H20O6/c29-25(30)18-7-4-12-22(15-18)28(21-10-2-1-3-11-21,23-13-5-8-19(16-23)26(31)32)24-14-6-9-20(17-24)27(33)34/h1-17H,(H,29,30)(H,31,32)(H,33,34)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1cccc(c1)C(c1cccc(c1)C(=O)O)(c1cccc(c1)C(=O)O)c1ccccc1
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID615273
Visibility Public
Molecule Tags

Format

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:10 (hh:mm:ss)

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