Molecule Type | heteromolecule |
Residue Name (RNME) | RMTN |
Formula | C28H36N4O6S2 |
IUPAC InChI Key | UXSCYRNPTJPSSB-FGYAAKKASA-N |
IUPAC InChI | InChI=1S/C28H38N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29-30,33-34H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1CN(C[C@@H](C1)C)S(=O)(=O)c1ccc2c(c1)c(NO)c1cc(ccc1c2NO)S(=O)(=O)N1C[C@H](C[C@H](C1)C)C |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306679 |
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 | 7:06:07 (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