C18H23F3N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KAEP
FormulaC18H23F3N4O4
IUPAC InChI Key
LYXRLKYMHFNSLM-BHDSKKPTSA-N
IUPAC InChI
InChI=1S/C18H23F3N4O4/c1-9(15(27)22-4)24-17(29)14(25-16(28)10(2)23-11(3)26)12-6-5-7-13(8-12)18(19,20)21/h5-10,14H,1-4H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t9-,10-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210376
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time1 day, 0:59:02 (hh:mm:ss)

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