Molecule Type | heteromolecule |
Residue Name (RNME) | 25TU |
Formula | C31H36N5OS |
IUPAC InChI Key | LRWSBAQRJIPLTQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H38N5OS/c1-36-27-14-8-5-11-23(27)29(24-19-20(37-2)15-16-28(24)36)32-17-18-33-31(38)35-30-21-9-3-6-12-25(21)34-26-13-7-4-10-22(26)30/h3,6,9,12,15-16,19,21,29,32H,4-5,7-8,10-11,13-14,17-18H2,1-2H3,(H2,33,35,38) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc2c(c1)[C@H](NCCNC(=S)NC1=C3CCCCC3=[N]=C3[C@@H]1C=CC=C3)C1=C(N2C)CCCC1 |
Number of atoms | 74 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 224441 |
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 | 0:03:55 (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