C12H13N5O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W45H
FormulaC12H13N5O6S2
IUPAC InChI Key
QHLKJZSTHCGSPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,15,17,19)
IUPAC Name
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1sccc1S(=O)(=O)NC(=O)N[C]1=[N]=[C](=[N]=[C](=[N]=1)OC)C
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID30612
ChEMBL ID 1904815
Visibility Public
Molecule Tags aromatic amine II ester Marenich et al. phenoxy sulfonyl thioether urea

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 Time1 day, 22:38:56 (hh:mm:ss)

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -114.6 +/- 1.2 kJ.mol-1
Experimental Solvent water
Experimental Value -67.8 +/- 4.2 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

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