N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N,3-dimethylbenzenesulfonamide | C19H20N4O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BBE
FormulaC19H20N4O4S
IUPAC InChI Key
BMPTWGBWJRVEGN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)
IUPAC Name
Common NameN-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N,3-dimethylbenzenesulfonamide
Canonical SMILES (Daylight)
Cc1cccc(c1)S(=O)(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID14832
ChemSpider ID34949655
PDB hetId BBE
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 Time2 days, 12:39:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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