Molecule Type | heteromolecule |
Residue Name (RNME) | C7YZ |
Formula | C59H44S2 |
IUPAC InChI Key | IBGJSJNXALWTDD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C59H44S2/c1-7-9-33-24-46-30(5)45(38-22-36-12-10-34-18-28(3)19-35-11-13-37(23-38)50(36)49(34)35)27-44-29(4)20-39-25-47-55-42-15-14-41-31(6)58-43(16-17-60-58)51-32(8-2)21-40(52(42)57(41)51)26-48(55)61-59(47)54(33)53(39)56(44)46/h10,12,14-27H,7-9,11,13H2,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCc1cc2c(C)c(cc3c2c2c1c1sc4c(c1cc2cc3C)c1ccc2c3c1c(c4)cc(c3c1c(c2C)scc1)CC)c1cc2CCc3c4c2c(c1)ccc4cc(c3)C |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714670 |
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 | 0:12:02 (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