C21H28ClO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O2TT
FormulaC21H28ClO6S
IUPAC InChI Key
KFUDFIMHDRJVLV-GTUPNMCBSA-N
IUPAC InChI
InChI=1S/C21H29ClO6S/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17+,18+,19+,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](COc1cccc(c1)Cl)CS[C@H]1[C@H](O)C[C@H]([C@H]1C/C=C\CCCC(=O)O)O
Number of atoms57
Net Charge-1
Forcefieldmultiple
Molecule ID568853
ChEMBL ID 2218923
Visibility Public
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1H NMR Spectrum

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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 Time4 days, 12:07:20 (hh:mm:ss)

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