C23H17F3N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PXV4
FormulaC23H17F3N3O4
IUPAC InChI Key
RRKQYMJDNSVFCG-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)[C@H]1N(CC(=[O-])O)C(=O)N(C(=C1C(=O)C)C)c1cccc(c1)C(F)(F)F
Number of atoms50
Net Charge-3
Forcefieldmultiple
Molecule ID366316
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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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 Time19:08:43 (hh:mm:ss)

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