C18H21NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5JW
FormulaC18H21NOS
IUPAC InChI Key
QEICEODSFCDTQU-ROUUACIJSA-N
IUPAC InChI
InChI=1S/C18H21NOS/c19-17-8-4-7-14-9-10-15(11-16(14)18(17)20)21-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17-18,20H,4,7-8,12,19H2/t17-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@H]1CCCc2c([C@@H]1O)cc(SCc1ccccc1)cc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402159
ChEMBL ID 88204
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:58:27 (hh:mm:ss)

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