C17H25F2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A689
FormulaC17H25F2N2O2
IUPAC InChI Key
CRVPWSXBHWLBJP-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H25F2N2O2/c1-21(2)15(14-12(18)7-6-8-13(14)19)16(22)20-11-17(23)9-4-3-5-10-17/h6-8,15,21,23H,3-5,9-11H2,1-2H3,(H,20,22)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]([C@@H](c1c(F)cccc1F)C(=O)NCC1(O)CCCCC1)C
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2031203
ChEMBL ID 3458499
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 Time1:52:03 (hh:mm:ss)

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