C17H24N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O8VP
FormulaC17H24N2O3S
IUPAC InChI Key
WLCKPNZHDCZFBQ-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C17H24N2O3S/c20-17(13-19-9-11-23(21,22)12-10-19)18-16-8-4-2-6-14-5-1-3-7-15(14)16/h1,3,5,7,16H,2,4,6,8-13H2,(H,18,20)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H]1CCCCc2c1cccc2)CN1CCS(=O)(=O)CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031137
ChEMBL ID 3457793
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:23:23 (hh:mm:ss)

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