C17H15FN4O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)90NJ
FormulaC17H15FN4O5S
IUPAC InChI Key
ARUITSWNYLBWEW-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C17H16FN4O5S/c1-25-14-3-2-10(4-13(14)18)16-19-11(9-28-16)7-26-12-5-21-6-15(22(23)24)20-17(21)27-8-12/h2-4,6,9,12H,5,7-8H2,1H3,(H,23,24)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1F)C1=[N]=[C](=CS1)CO[C@@H]1COC2=[N]=[C](=CN2C1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713617
ChEMBL ID 571094
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 Time2:50:06 (hh:mm:ss)

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