C33H44N2O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8MEI
FormulaC33H44N2O6S
IUPAC InChI Key
HMWZBXMPHRCGAR-HIMBURTISA-N
IUPAC InChI
InChI=1S/C33H44N2O6S/c1-7-8-9-13-24(5)30(36)40-20-21-41-32(38)28-25(6)34-33(42)35-29(28)26-14-16-27(17-15-26)31(37)39-19-18-23(4)12-10-11-22(2)3/h11,14-18,29H,5,7-10,12-13,19-21H2,1-4,6H3,(H2,34,35,42)/b23-18-/t29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C
Number of atoms86
Net Charge0
Forcefieldmultiple
Molecule ID371253
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 Time0:16:11 (hh:mm:ss)

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