C18H21F5N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZOMO
FormulaC18H21F5N4O4
IUPAC InChI Key
DKDAVKDGZCYZAV-BYULHYEWSA-N
IUPAC InChI
InChI=1S/C18H21F5N4O4/c1-6(16(29)24-4)26-18(31)10(27-17(30)7(2)25-8(3)28)5-9-11(19)13(21)15(23)14(22)12(9)20/h6-7,10H,5H2,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t6-,7-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210306
Visibility Public
Molecule Tags

Format

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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 Time4:50:12 (hh:mm:ss)

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