Molecule Type | heteromolecule |
Residue Name (RNME) | VPQZ |
Formula | C62H56N6S4 |
IUPAC InChI Key | VUCLMYOFEHOBEG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C62H58N6S4/c1-3-5-7-13-23-45-41-53(43-33-37-51(38-34-43)67(47-25-15-9-16-26-47)48-27-17-10-18-28-48)69-61(45)55-57-59(65-71-63-57)56(60-58(55)64-72-66-60)62-46(24-14-8-6-4-2)42-54(70-62)44-35-39-52(40-36-44)68(49-29-19-11-20-30-49)50-31-21-12-22-32-50/h9-12,15-22,25-42,55-56H,3-8,13-14,23-24H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCc1cc(sc1[C@@H]1c2nsnc2[C@@H](c2c1nsn2)c1sc(cc1CCCCCC)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
Number of atoms | 128 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 615219 |
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 | 0:15:03 (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