C22H16FN5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FRWB
FormulaC22H16FN5O4
IUPAC InChI Key
BOURWMYOLIXMNB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H16FN5O4/c1-2-15-19-20(24)25-22(26-21(19)28(27-15)12-5-3-4-11(23)8-12)31-13-6-7-14-16(29)10-18(30)32-17(14)9-13/h3-10,29H,2,24H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1nn(c2=[N]=[C](=[N]=[C](=c12)N)Oc1ccc2c(c1)oc(=O)cc2O)c1cccc(c1)F
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049276
ChEMBL ID 353104
Visibility Public
Molecule Tags

Format

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time5:24:05 (hh:mm:ss)

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