Molecule Type | heteromolecule |
Residue Name (RNME) | 003Y |
Formula | C16H9Cl2N3OS2 |
IUPAC InChI Key | JNWLNIADRNWSGG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H9Cl2N3OS2/c1-7-19-11-4-5-12-14(13(11)23-7)24-16(20-12)21-15(22)9-3-2-8(17)6-10(9)18/h2-6H,1H3,(H,21,22) |
IUPAC Name | 2,4-dichloro-N-(2-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)C(=O)NC1=[N]=[C]2=CC=[C]3=[N]=C(SC3=C2S1)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 255128 |
ChEMBL ID | 2095092 |
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 | 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