C15H18BrN5O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CGI6
FormulaC15H18BrN5O4S
IUPAC InChI Key
SQQIHCAPNVUQOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18BrN5O4S/c1-4-17-14(22)20-26(24,25)12-7-5-11(6-8-12)18-15(23)21-10(3)13(16)9(2)19-21/h5-8H,4H2,1-3H3,(H,18,23)(H2,17,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)n1nc(c(c1C)Br)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769104
ChEMBL ID 297360
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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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 Time3:10:18 (hh:mm:ss)

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