(1S)-6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate | C21H20FN3O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7R5F
FormulaC21H20FN3O6S
IUPAC InChI Key
PWNMXPDKBYZCOO-NSHDSACASA-N
IUPAC InChI
InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)/t11-/m0/s1
IUPAC Name
Common Name(1S)-6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
Canonical SMILES (Daylight)
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID302790
ChemSpider ID1166058
ChEMBL ID 422648
Clinial Phase (ChEMBL) 4
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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