C17H16FN5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D5AH
FormulaC17H16FN5O4
IUPAC InChI Key
PPKUCJDEQXYZNO-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C17H17FN5O4/c1-21-13(6-15(20-21)11-2-4-12(18)5-3-11)9-26-14-7-22-8-16(23(24)25)19-17(22)27-10-14/h2-6,8,14H,7,9-10H2,1H3,(H,24,25)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)c1nn(c(c1)CO[C@@H]1COC2=[N]=[C](=CN2C1)[N+](=O)[O-])C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713618
ChEMBL ID 567692
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 Time2:19:47 (hh:mm:ss)

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