C17H19F2N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8RLZ
FormulaC17H19F2N5O4
IUPAC InChI Key
MGBTXTOOZZMBIK-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C17H19F2N5O4/c18-13-7-11(8-14(19)16(13)23-3-2-21-26-6-4-23)24-10-12(28-17(24)25)9-20-15-1-5-27-22-15/h1,5,7-8,12,21H,2-4,6,9-10H2,(H,20,22)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@H](CN1c1cc(F)c(c(c1)F)N1CCONCC1)CNc1ccon1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022371
ChEMBL ID 2377653
Visibility Public
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1H NMR Spectrum

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Fragment-Based Charges

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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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Current Processing StateCompleted
Total Processing Time1 day, 9:00:05 (hh:mm:ss)

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