Molecule Type | heteromolecule |
Residue Name (RNME) | RF45 |
Formula | C15H15ClN4O6S |
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 atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 21677 |
ChEMBL ID | 1231791 |
PDB hetId | CIE |
Visibility | Public |
Molecule Tags | aromatic amine II chlorophenyl ester Marenich et al. phenoxy sulfonyl urea |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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: 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 |
Current Processing State | Completed |
Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
Status | Completed |
TI Solvent | SPC water |
Result | -90.9 +/- 1.2 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -58.6 +/- 4.2 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
Access to this feature is currently restricted