Molecule Type | heteromolecule |
Residue Name (RNME) | YYPQ |
Formula | C31H47N3O5 |
IUPAC InChI Key | BYCAWUMBDHSAHX-ZDERHKTGSA-N |
IUPAC InChI | InChI=1S/C31H47N3O5/c1-22-10-8-6-5-7-9-11-33-26-14-24(21-37-2)13-25(17-26)31(36)34-29(12-22)30(35)20-32-19-23-15-27(38-3)18-28(16-23)39-4/h13-18,22,29-30,32-33,35H,5-12,19-21H2,1-4H3,(H,34,36)/t22-,29+,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCc1cc2NCCCCCCC[C@H](C[C@H](NC(=O)c(c1)c2)[C@@H](CNCc1cc(OC)cc(c1)OC)O)C |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338019 |
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 | 0:10:03 (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