C29H36N2O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2YL8
FormulaC29H36N2O2S2
IUPAC InChI Key
VEGMKNLWKDZFID-AHWVRZQESA-N
IUPAC InChI
InChI=1S/C29H38N2O2S2/c1-7-19(8-2)16-30-26(22-14-12-18(6)34-22)24-25(29(30)33)27(23-15-13-21(11-5)35-23)31(28(24)32)17-20(9-3)10-4/h11-15,19-20,24,26H,5,7-10,16-17H2,1-4,6H3/t24-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=Cc1ccc(s1)C1=C2C(=O)N([C@H]([C@H]2C(=O)N1CC(CC)CC)c1ccc(s1)C)CC(CC)CC
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID364689
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time3 days, 11:48:12 (hh:mm:ss)

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