C16H23NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WEZ9
FormulaC16H23NO3S
IUPAC InChI Key
PAXLQXYGZGCWIU-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C16H23NO3S/c1-13-6-8-14(9-7-13)12-17-15-4-2-3-5-16(15)20-10-11-21(17,18)19/h6-9,15-16H,2-5,10-12H2,1H3/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)CN1[C@H]2CCCC[C@@H]2OCCS1(=O)=O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820908
ChEMBL ID 2356195
Visibility Public
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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 Time1:52:42 (hh:mm:ss)

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