Molecule Type | heteromolecule |
Residue Name (RNME) | CLPK |
Formula | C37H59N11O17S |
IUPAC InChI Key | ADMQFFPQZXIMAZ-VBJJGPNASA-N |
IUPAC InChI | InChI=1S/C37H59N11O17S/c1-14(2)27-36(64)40-16(5)29(57)44-20(11-49)33(61)42-18(7-25(53)54)31(59)38-9-24(52)48-28(15(3)4)37(65)41-17(6)30(58)46-22(13-66)35(63)45-21(12-50)34(62)43-19(8-26(55)56)32(60)39-10-23(51)47-27/h14-22,27-28,49-50,66H,7-13H2,1-6H3,(H,38,59)(H,39,60)(H,40,64)(H,41,65)(H,42,61)(H,43,62)(H,44,57)(H,45,63)(H,46,58)(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t16-,17+,18+,19+,20-,21+,22+,27-,28+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)C(C)C)CC(=O)O)CO)C)C(C)C)CC(=O)O)CO |
Number of atoms | 125 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310324 |
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 | 0:16:02 (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