C13H11ClFN5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9650
FormulaC13H11ClFN5O2
IUPAC InChI Key
PHJRARAFWIAPFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClFN5O2/c14-9-2-1-8(3-10(9)15)20-12(22)11(21)17-4-7-5-18-13(16)19-6-7/h1-3,5-7H,4,16H2,(H,17,21)(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C(=O)NCC1=[CH]=[N]=[C](=[N]=C1)N)Nc1ccc(c(c1)F)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249571
ChEMBL ID 1645280
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, 20:49:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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