Molecule Type | heteromolecule |
Residue Name (RNME) | EYG7 |
Formula | C35H61N9O12S |
IUPAC InChI Key | MDWYKEVSFGJFSX-UCOKMBNGSA-N |
IUPAC InChI | InChI=1S/C35H62N9O12S/c36-22(7-10-27(37)45)32(49)41-23(33(50)42-24(34(51)52)8-11-28(38)46)9-12-30(48)40-14-4-16-55-18-20-56-19-17-54-15-3-13-39-29(47)6-2-1-5-26-31-25(21-57-26)43-35(53)44-31/h22-26,31H,1-21H2,36H3,(H2,37,45)(H2,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,51,52)(H2,43,44,53)/t22-,23-,24-,25-,26-,31-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@H](CCC(=O)N)[NH3])NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 |
Number of atoms | 118 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 29796 |
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 | 0:43:15 (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