Molecule Type | heteromolecule |
Residue Name (RNME) | CGN6 |
Formula | C70H111N3O38 |
IUPAC InChI Key | ZMYFATBQKRIARA-SIRNOVAESA-N |
IUPAC InChI | InChI=1S/C70H111N3O38/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-56-23-21-24-57(41-56)100-49-58(111-66(83)99-40-39-96-63(80)93-34-33-92-62(79)95-36-38-98-65(82)104-46-53(5)110-70(87)106-48-55(7)108-68(85)102-44-51(3)75)42-72-26-25-71-27-28-73-59(76)88-29-30-89-60(77)90-31-32-91-61(78)94-35-37-97-64(81)103-45-52(4)109-69(86)105-47-54(6)107-67(84)101-43-50(2)74/h13-14,21,23-24,41,50-55,58,71-72,74-75H,8-12,15-20,22,25-40,42-49H2,1-7H3,(H,73,76)/b14-13+/t50-,51-,52-,53-,54-,55-,58-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC/C=C/CCCCCCCc1cccc(c1)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C |
Number of atoms | 222 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249903 |
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 | 1:14:10 (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