4-(2,5-Dioxo-1-pyrrolidinyl)phenyl2-chlorobenzoate | C17H12ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JAF1
FormulaC17H12ClNO4
IUPAC InChI Key
MGQYSJIFRWWIJA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12ClNO4/c18-14-4-2-1-3-13(14)17(22)23-12-7-5-11(6-8-12)19-15(20)9-10-16(19)21/h1-8H,9-10H2
IUPAC Name
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-chlorobenzoate
Common Name4-(2,5-Dioxo-1-pyrrolidinyl)phenyl2-chlorobenzoate
Canonical SMILES (Daylight)
C1C(=O)N(C(=O)C1)c1ccc(OC(=O)c2c(Cl)cccc2)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326367
ChemSpider ID695511
ChEMBL ID 1494783
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:38:19 (hh:mm:ss)

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