C18H16ClFN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3YEJ
FormulaC18H16ClFN2O5S
IUPAC InChI Key
HEZKTVZLMGYXPS-JFILPPLUSA-N
IUPAC InChI
InChI=1S/C18H16ClFN2O5S/c1-18(2)13(17(25)26)22-15(24)11(16(22)28-18)21-14(23)7-6-27-12(7)10-8(19)4-3-5-9(10)20/h3-6,11-13,16H,1-2H3,(H,21,23)(H,25,26)/t11-,12-,13+,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=CO[C@@H]1c1c(F)cccc1Cl)N[C@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)O)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1249795
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:44:09 (hh:mm:ss)

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