C19H21F2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6YUQ
FormulaC19H21F2N3O3
IUPAC InChI Key
MTUOLPZBNHSKRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21F2N3O3/c20-3-6-23-11-14(19(26)27)18(25)13-9-15(21)17(10-16(13)23)24-8-7-22-4-1-12(24)2-5-22/h9-12H,1-8H2,(H,26,27)
IUPAC Name
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
FCCn1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1CCN2CC[C@@H]1CC2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048699
ChEMBL ID 155267
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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Topology History

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 Time2:58:25 (hh:mm:ss)

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