1-(4-Piperidin-1-yl-phenyl)-pyrrole-2,5-dione | C15H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TLEG
FormulaC15H16N2O2
IUPAC InChI Key
WDVCZWBFCRAQKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N2O2/c18-14-8-9-15(19)17(14)13-6-4-12(5-7-13)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2
IUPAC Name
1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
Common Name1-(4-Piperidin-1-yl-phenyl)-pyrrole-2,5-dione
Canonical SMILES (Daylight)
C1=CC(=O)N(C1=O)c1ccc(cc1)N1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328815
ChemSpider ID447420
ChEMBL ID 1571835
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 Time3 days, 5:08:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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