C24H32N2O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2J8M
FormulaC24H32N2O7S
IUPAC InChI Key
VWLBGMPHJGNPSS-VUOPWYINSA-N
IUPAC InChI
InChI=1S/C24H32N2O7S/c1-3-4-5-12-17-25-34(30,31)19-14-11-15-22(2)26-23(28)20-33-24(29)16-10-8-6-7-9-13-18-32-21-27/h6-11,13-16,18-19,21,25H,3-5,12,17,20H2,1-2H3/b8-6+,9-7+,15-11+,16-10+,18-13+,19-14+,26-22+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCNS(=O)(=O)/C=C/C=C/C(=N/C(=O)COC(=O)/C=C/C=C/C=C/C=C/OC=O)/C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID1652502
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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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:04:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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