C18H25FN4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)55O1
FormulaC18H25FN4O4
IUPAC InChI Key
GPELAHKDKFRZIX-PGUXBMHVSA-N
IUPAC InChI
InChI=1S/C18H25FN4O4/c1-10(16(25)20-4)22-18(27)15(9-13-6-5-7-14(19)8-13)23-17(26)11(2)21-12(3)24/h5-8,10-11,15H,9H2,1-4H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/t10-,11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1cccc(c1)F)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210457
Visibility Public
Molecule Tags

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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 Time1 day, 21:33:37 (hh:mm:ss)

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