C27H35NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KJ6W
FormulaC27H35NOS
IUPAC InChI Key
RIYLOAMOHWPYPR-OXCFDMGDSA-N
IUPAC InChI
InChI=1S/C27H35NOS/c1-21-17-26(28-13-15-30-16-14-28)27(29,22(2)18-23-9-5-3-6-10-23)20-25(21)19-24-11-7-4-8-12-24/h3-12,17,22,25-26,29H,13-16,18-20H2,1-2H3/t22-,25-,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C@H](N2CCSCC2)[C@@](C[C@@H]1Cc1ccccc1)(O)[C@H](Cc1ccccc1)C
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID1249931
Visibility Public
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Format

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:19 (hh:mm:ss)

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