(3R)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylicacid | C16H15FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PQKU
FormulaC16H15FN2O4
IUPAC InChI Key
XAGMUUZPGZWTRP-SSDOTTSWSA-N
IUPAC InChI
InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m1/s1
IUPAC Name
Common Name(3R)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1cn2[C@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID302789
ChemSpider ID8217127
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 (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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:30:14 (hh:mm:ss)

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