C18H18FNO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ES2Z
FormulaC18H18FNO4S
IUPAC InChI Key
XXEJQSQXBVQGIK-KIUWMYQTSA-N
IUPAC InChI
InChI=1S/C18H18FNO4S/c19-17-6-2-1-4-14(17)12-20(15-9-11-25(22,23)13-15)18(21)8-7-16-5-3-10-24-16/h1-8,10,15H,9,11-13H2/b8-7+/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N([C@H]1CCS(=O)(=O)C1)Cc1ccccc1F)/C=C/c1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719489
ChEMBL ID 1331401
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:28:23 (hh:mm:ss)

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