5-Chloro-3-pyridinyl5-(2-nitrophenyl)-2-furoate | C16H8ClN2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q0TE
FormulaC16H8ClN2O5
IUPAC InChI Key
OGRUFOQJVSKQTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H9ClN2O5/c17-10-7-11(9-18-8-10)23-16(20)15-6-5-14(24-15)12-3-1-2-4-13(12)19(21)22/h1-9H
IUPAC Name
(5-chloropyridin-3-yl) 5-(2-nitrophenyl)furan-2-carboxylate
Common Name5-Chloro-3-pyridinyl5-(2-nitrophenyl)-2-furoate
Canonical SMILES (Daylight)
Clc1cncc(c1)OC(=O)c1ccc(o1)c1ccccc1N(=O)=O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID236801
ChemSpider ID17332712
ChEMBL ID 402379
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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