C15H24FN6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4TGM
FormulaC15H24FN6O4
IUPAC InChI Key
RAFLNZFILAJKBZ-KCQAJZKMSA-N
IUPAC InChI
InChI=1S/C15H25FN6O4/c1-7(12(24)17-4)20-14(26)11(5-10-6-18-15(16)21-10)22-13(25)8(2)19-9(3)23/h6-8,11,15,18,21H,5H2,1-4H3,(H,17,24)(H,19,23)(H,20,26)(H,22,25)/t7-,8-,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)CC1=CN[C@@H](N1)F)C
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID1210498
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 10:09:38 (hh:mm:ss)

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