C17H25N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R31M
FormulaC17H25N2O3S
IUPAC InChI Key
LWMLEIRPUVGKPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H25N2O3S/c20-17(18-12-14-3-1-4-14)16-6-2-5-15(11-16)13-19-7-9-23(21,22)10-8-19/h2,5-6,11,14,19H,1,3-4,7-10,12-13H2,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1)C[NH]1CCS(=O)(=O)CC1)NCC1CCC1
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2031164
ChEMBL ID 3458117
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:34:02 (hh:mm:ss)

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