C17H13F3N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SK24
FormulaC17H13F3N4O6
IUPAC InChI Key
GSTLJBAGLFUOQW-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H14F3N4O6/c18-17(19,20)29-11-3-1-10(2-4-11)14-5-12(30-22-14)8-27-13-6-23-7-15(24(25)26)21-16(23)28-9-13/h1-5,7,13H,6,8-9H2,(H,25,26)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)[C]1=CN2C(=[N]=1)OC[C@H](C2)OCc1onc(c1)c1ccc(cc1)OC(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713634
ChEMBL ID 566856
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:19:18 (hh:mm:ss)

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