C15H15ClN4O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)THCW
FormulaC15H15ClN4O6S
IUPAC InChI Key
OAIHALYBMPEKQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-7H,3,8H2,1-2H3,(H2,19,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N[C]1=[N]=C(Cl)CC(=[N]=1)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID330920
PDB hetId CIE
Visibility Public
Molecule Tags aromatic amine II chlorophenyl ester Marenich et al. phenoxy sulfonyl urea

Force Field Parameters

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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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time20:54:11 (hh:mm:ss)

Other conformers for this molecule (1-7 of 7)

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
24342 C15H15ClN4O6S - 42 0 ATB 11.197 Compare with
21676 C15H15ClN4O6S - 42 0 ATB 18.305 Compare with
24341 C15H15ClN4O6S - 42 0 ATB 15.244 Compare with
7372 C15H15ClN4O6S - 42 0 ATB 12.873 Compare with
25150 C15H15ClN4O6S - 42 0 ATB -0.307 Compare with
1924 C15H15ClN4O6S - 42 0 ATB -8.920 Compare with
21677 C15H15ClN4O6S - 42 0 ATB ΔGHyd -24.169 Compare with
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Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
24342 C15H15ClN4O6S - 42 0 ATB
21676 C15H15ClN4O6S - 42 0 ATB
24341 C15H15ClN4O6S - 42 0 ATB
7372 C15H15ClN4O6S - 42 0 ATB
25150 C15H15ClN4O6S - 42 0 ATB
1924 C15H15ClN4O6S - 42 0 ATB
21677 C15H15ClN4O6S - 42 0 ATB ΔGHyd
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ATB Pipeline Setting

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Experimental Solvation Free Energies (1-1 of 1)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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