C24H26N4O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KNW4
FormulaC24H26N4O3S
IUPAC InChI Key
XAYGBKHKBBXDAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)NS(=O)(=O)c1cccc2=CC=[CH]=[N]=c12)N1CCN(CC1)CC1CC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568814
ChEMBL ID 4299940
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 13:25:53 (hh:mm:ss)

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