N-[(6-Ethoxy-3-pyridazinyl)carbamoyl]-2,6-difluorobenzamide | C14H12F2N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OQVA
FormulaC14H12F2N4O3
IUPAC InChI Key
QWKBAUJZLCZHSU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12F2N4O3/c1-2-23-11-7-6-10(19-20-11)17-14(22)18-13(21)12-8(15)4-3-5-9(12)16/h3-7H,2H2,1H3,(H2,17,18,19,21,22)
IUPAC Name
Common NameN-[(6-Ethoxy-3-pyridazinyl)carbamoyl]-2,6-difluorobenzamide
Canonical SMILES (Daylight)
Fc1cccc(F)c1C(=O)NC(=O)Nc1nnc(cc1)OCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338923
ChemSpider ID31123662
ChEMBL ID 2229728
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time1 day, 17:26:00 (hh:mm:ss)

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Calculated Solvation Free Energy

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