Molecule Type | heteromolecule |
Residue Name (RNME) | SFE3 |
Formula | C16H9Cl3N4S2 |
IUPAC InChI Key | HHFYZJICLXHEEZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H10Cl3N4S2/c1-23-14(10-4-2-8(17)6-11(10)19)21-22-15(23)25-16-20-12-5-3-9(18)7-13(12)24-16/h2-7,13H,1H3 |
IUPAC Name | |
Common Name | 6-Chloro-2-{[5-(2,4-dichlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl-1,3-benzothiazole |
Canonical SMILES (Daylight) | ClC1=CC=[C]2=[N]=C(SC2=C1)Sc1nnc(n1C)c1ccc(cc1Cl)Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274694 |
ChemSpider ID | 2089635 |
ChEMBL ID | 493346 |
Visibility | Public |
Molecule Tags |
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 | 1 day, 22:38:03 (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