Molecule Type | heteromolecule |
Residue Name (RNME) | KFF9 |
Formula | C22H31N5O7S |
IUPAC InChI Key | NKCAMBKHYALINU-MLZLACJZSA-N |
IUPAC InChI | InChI=1S/C22H32N5O7S/c1-4-5-17(29)26-18-20(31)19(30)16(11-28)34-21(18)25-14-6-8-15(9-7-14)35(32,33)27-22-23-12(2)10-13(3)24-22/h6-9,16,18-21,25,27-28,30-31H,4-5,10-11H2,1-3H3,(H,26,29)/t16-,18-,19-,20-,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Nc1ccc(cc1)S(=O)(=O)N[C]1=[N]=C(C)CC(=[N]=1)C |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 25709 |
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 | 1:15:00 (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