C21H14F3N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NXY7
FormulaC21H14F3N4O4
IUPAC InChI Key
AJRBAXBISNSJSH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16F3N4O4/c22-21(23,24)32-12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-7,9H,8,10,25H2,(H,27,29)(H,30,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1c(c2ccc[nH]c2=O)c2c(n1CC1=CC=[N]=C(C1)N)ccc(c2)OC(F)(F)F
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2016772
ChEMBL ID 2011075
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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Data

Current Processing StateCompleted
Total Processing Time2:33:43 (hh:mm:ss)

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