C18H10F3N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HHK8
FormulaC18H10F3N4O4
IUPAC InChI Key
RXMXTRYCNMJHRI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12F3N4O4/c19-18(20,21)10-2-1-3-12(8-10)29-13-5-4-11(9-24-13)25-16(26)14-15(17(27)28)23-7-6-22-14/h1-9,11H,(H,25,26)(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[N]=CC=[N]=C1C(=O)O)N[C@@H]1C=CC(=[N]=C1)Oc1cccc(c1)C(F)(F)F
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID364734
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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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 Time2 days, 12:46:09 (hh:mm:ss)

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