C22H27N3O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NUR5
FormulaC22H27N3O5S
IUPAC InChI Key
NSJYMFYVNWVGON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)
IUPAC Name
N-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568794
ChEMBL ID 2105089
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 Time4 days, 14:39:46 (hh:mm:ss)

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