Molecule Type | heteromolecule |
Residue Name (RNME) | 5MBU |
Formula | C35H68NO7 |
IUPAC InChI Key | HYYOOJYDDJLALL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C35H68NO7/c1-6-10-12-14-16-18-20-22-24-26-32(37)42-30-35(5,34(39)41-29-28-36(40,8-3)9-4)31-43-33(38)27-25-23-21-19-17-15-13-11-7-2/h40H,6-31H2,1-5H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC(=O)OCC(C(=O)OCC[N](CC)(CC)O)(COC(=O)CCCCCCCCCCC)C |
Number of atoms | 111 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 40084 |
Visibility | Public |
Molecule Tags |
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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 | 0:11:17 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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