Molecule Type | heteromolecule |
Residue Name (RNME) | C36D |
Formula | C13H10F3N5O2S2 |
IUPAC InChI Key | NOURKCSQRDBPPM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H10F3N5O2S2/c14-13(15,16)6-1-3-7(4-2-6)18-12(25)21-17-5-8-9(22)19-11(24)20-10(8)23/h1-5,17H,(H2,18,21,25)(H2,19,20,22,23,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | S=C(Nc1ccc(cc1)C(F)(F)F)NNC=C1C(=O)NC(=S)NC1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341187 |
ChEMBL ID | 2425414 |
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 | 2 days, 3:09:53 (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