C24H16O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B3ZD
FormulaC24H16O3
IUPAC InChI Key
UORWQOIASXFKEW-BUHFOSPRSA-N
IUPAC InChI
InChI=1S/C24H16O3/c1-15-7-2-3-8-16(15)13-14-21(25)19-11-6-12-20-22(19)24(27)18-10-5-4-9-17(18)23(20)26/h2-14H,1H3/b14-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc2c1C(=O)c1ccccc1C2=O)/C=C/c1ccccc1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755005
ChEMBL ID 3353108
Visibility Public
Molecule Tags

Format

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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 Time3:12:04 (hh:mm:ss)

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