C21H18F2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RW7X
FormulaC21H18F2N3O3
IUPAC InChI Key
FIYCXADAGFKEEE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19F2N3O3/c1-21(25-6-2-3-7-25)10-24(11-21)18-15(22)8-13-17(16(18)23)26(12-4-5-12)9-14(19(13)27)20(28)29/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,28,29)
IUPAC Name
1-cyclopropyl-6,8-difluoro-7-(3-methyl-3-pyrrol-1-ylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
Fc1cc2c(=O)c(cn(c2c(c1N1CC(C1)(C)n1cccc1)F)C1CC1)C(=O)O
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID2049230
ChEMBL ID 355463
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time3:10:03 (hh:mm:ss)

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