C17H23FN4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YMZY
FormulaC17H23FN4O4
IUPAC InChI Key
SJJKMVVSEINWKC-BHDSKKPTSA-N
IUPAC InChI
InChI=1S/C17H23FN4O4/c1-9(15(24)19-4)21-17(26)14(12-5-7-13(18)8-6-12)22-16(25)10(2)20-11(3)23/h5-10,14H,1-4H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t9-,10-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(cc1)F)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID1210350
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time16:48:27 (hh:mm:ss)

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