C15H9ClF3N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V1GL
FormulaC15H9ClF3N3O3
IUPAC InChI Key
QVAJQPUBWLFQIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10ClF3N3O3/c1-6-20-11-12(21-6)14(24)10(9(16)13(11)23)22-7-2-4-8(5-3-7)25-15(17,18)19/h2-5,12,21-22H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=C(Nc2ccc(cc2)OC(F)(F)F)C(=O)C2=[C](=[N]=C(N2)C)C1=O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275280
ChEMBL ID 460830
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:26:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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