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 | Template |
Total Processing Time | 0:03:59 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1) |
Molecule Type | heteromolecule |
Residue Name (RNME) | I9L3 |
Formula | C18H15N8O7S3 |
IUPAC InChI Key | NXJLXDUNRQSKCG-VFXYXSJQSA-N |
IUPAC InChI | InChI=1S/C18H20N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h9,14-15,30H,3-5,19H2,1-2H3,(H,21,27)(H,31,32)/b24-8-/t9-,14+,15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO/N=C(/C1=[N]=C(SC1)N)\C(=O)N[C@@H]1[C@H](O)N2[C@@H]1SCC(=C2C(=O)O)CSC1=[N]=[C](=O)[C](=NN1C)=O |
Number of atoms | 51 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 700671 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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.