C26H33NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)975E
FormulaC26H33NOS
IUPAC InChI Key
PABSRBIOKYSITA-QUKDMSEQSA-N
IUPAC InChI
InChI=1S/C26H33NOS/c1-20-17-24(23-11-7-4-8-12-23)26(28,19-25(20)27-13-15-29-16-14-27)21(2)18-22-9-5-3-6-10-22/h3-12,17,21,24-25,28H,13-16,18-19H2,1-2H3/t21-,24+,25-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C@H](c2ccccc2)[C@@](C[C@@H]1N1CCSCC1)(O)[C@H](Cc1ccccc1)C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID1249930
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:01 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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