Molecule Type | heteromolecule |
Residue Name (RNME) | IXJT |
Formula | C13H10Br2N2O2S |
IUPAC InChI Key | ZSIPAKCYCKWKTK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H11Br2N2O2S/c14-7-4-8-10(9(15)5-7)16-13(20-12(8)19)17-11(18)6-2-1-3-6/h4-6,8H,1-3H2,(H,17,18) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | BrC1=CC(=[C]2=[N]=C(SC(=O)C2=C1)NC(=O)C1CCC1)Br |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 165011 |
ChEMBL ID | 1392489 |
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 | 8:47:05 (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