Molecule Type | heteromolecule |
Residue Name (RNME) | O3SC |
Formula | C36H41F6N9O5 |
IUPAC InChI Key | SSYWFGXUKPHBRK-FIBWVYCGSA-N |
IUPAC InChI | InChI=1S/C36H45F6N9O5/c1-20(2)15-27(31(53)44-30(21(3)4)32(54)56-6)43-33(55)34(45-22(5)52,16-23-18-50(48-46-23)28-13-9-7-11-25(28)35(37,38)39)17-24-19-51(49-47-24)29-14-10-8-12-26(29)36(40,41)42/h7-14,20-21,27,30,48-49H,15-19H2,1-6H3,(H,43,55)(H,44,53)(H,45,52)/t27-,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@](CC1=NNN(C1)c1ccccc1C(F)(F)F)(CC1=NNN(C1)c1ccccc1C(F)(F)F)NC(=O)C)CC(C)C |
Number of atoms | 97 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303747 |
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 | 0:08:14 (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