C24H36N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JI1A
FormulaC24H36N2OS2
IUPAC InChI Key
JNFHBNPAHJHZJB-BIHRQFPBSA-N
IUPAC InChI
InChI=1S/C24H36N2OS2/c1-19-16-23(26-10-14-29-15-11-26)24(27,18-22(19)25-8-12-28-13-9-25)20(2)17-21-6-4-3-5-7-21/h3-7,16,20,22-23,27H,8-15,17-18H2,1-2H3/t20-,22-,23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C@H](N2CCSCC2)[C@@](C[C@@H]1N1CCSCC1)(O)[C@H](Cc1ccccc1)C
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID1249934
Visibility Public
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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 Time0:04:14 (hh:mm:ss)

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