2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione | C17H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DRER
FormulaC17H13NO4
IUPAC InChI Key
TWGHMNJIFKZEDM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
IUPAC Name
Common Name2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)CN1C(=O)c2ccccc2C1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320421
ChemSpider ID2094022
ChEMBL ID 1308480
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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Topology History

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 Time11:40:36 (hh:mm:ss)

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