C18H19NO4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2AM6
FormulaC18H19NO4S2
IUPAC InChI Key
MAMDBBMJAYDZQJ-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1
IUPAC Name
(2R)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
Common Name
Canonical SMILES (Daylight)
CC([C@H](C(=O)O)NS(=O)(=O)c1ccc(s1)C#Cc1ccc(cc1)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769342
ChEMBL ID 298699
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 Time2:50:41 (hh:mm:ss)

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