C19H17F2N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X5J6
FormulaC19H17F2N3O6
IUPAC InChI Key
WVMFXMGPCNGPFH-SMDDNHRTSA-N
IUPAC InChI
InChI=1S/C19H17F2N3O6/c20-10-2-1-9(13(21)3-10)4-22-18(28)12-5-23-6-14-24(11(7-25)8-30-14)19(29)15(23)17(27)16(12)26/h1-3,5,11,14,25,27H,4,6-8H2,(H,22,28)/t11-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1CO[C@H]2N1C(=O)c1n(C2)cc(c(=O)c1O)C(=O)NCc1ccc(cc1F)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022766
ChEMBL ID 2403250
Visibility Public
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Format

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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 Time1:59:42 (hh:mm:ss)

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