Molecule Type | heteromolecule |
Residue Name (RNME) | LPR5 |
Formula | C22H22S2 |
IUPAC InChI Key | CMDJBDDGLVHBAA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H22S2/c1-11-7-17-19(23-11)13-9-16-14(10-15(13)21(17,3)4)20-18(22(16,5)6)8-12(2)24-20/h7-10H,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1cc2c(s1)c1c(C2(C)C)cc2c(c1)C(C)(C)c1c2sc(c1)C |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335767 |
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 | 2 days, 15:01:19 (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