Molecule Type | heteromolecule |
Residue Name (RNME) | J7ND |
Formula | C9H12BrN6O2S |
IUPAC InChI Key | CVUMEBDPJFXBDY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H15BrN6O2S/c1-16-9-6(7(10)15-16)8(13-5-14-9)12-3-2-4-19(11,17)18/h6H,2-5H2,1H3,(H,12,13)(H2,11,17,18) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | BrC1=NN(C2=NCN=C([C@@H]12)NCCCS(=O)(=O)N)C |
Number of atoms | 31 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 226943 |
ChEMBL ID | 3463711 |
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