C22H14F5N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XMRD
FormulaC22H14F5N3O3
IUPAC InChI Key
LEDNTXIJMLMWFO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14F5N3O3/c1-32-18-9-17-14(8-19(18)33-21-15(22(25,26)27)3-2-6-28-21)20(31)29-11-30(17)10-12-4-5-13(23)7-16(12)24/h2-9,11H,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2N(C=[N]=[C](=O)c2cc1OC1=[N]=[CH]=CC=C1C(F)(F)F)Cc1ccc(cc1F)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022770
ChEMBL ID 2403343
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 Time2:08:04 (hh:mm:ss)

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