C20H22FN3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HGW3
FormulaC20H22FN3O6
IUPAC InChI Key
RYXMAQZEPXFRNU-XPTSAGLGSA-N
IUPAC InChI
InChI=1S/C20H22FN3O6/c1-9-6-23(8-14(22-9)20(28)29)16-13(21)5-11-15(18(16)30-2)24(10-3-4-10)7-12(17(11)25)19(26)27/h5,7,9-10,14,22H,3-4,6,8H2,1-2H3,(H,26,27)(H,28,29)/t9-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(N2C[C@H](C)N[C@@H](C2)C(=O)O)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID714718
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time0:09:15 (hh:mm:ss)

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