C21H16F3N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4ICI
FormulaC21H16F3N3O4
IUPAC InChI Key
STNHCAAGTBZARL-QEEINMGJSA-N
IUPAC InChI
InChI=1S/C21H16F3N3O4/c1-30-16-10-5-13-6-11-17(28)31-19(13)18(16)15(26-27-20(25)29)9-4-12-2-7-14(8-3-12)21(22,23)24/h2-11H,1H3,(H3,25,27,29)/b9-4+,26-15+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1/C(=N/NC(=O)N)/C=C/c1ccc(cc1)C(F)(F)F)oc(=O)cc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028404
ChEMBL ID 3393925
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:02:06 (hh:mm:ss)

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