Molecule Type | heteromolecule |
Residue Name (RNME) | 2XZR |
Formula | C72H140N6O6 |
IUPAC InChI Key | OYXJVRBWTPQOHH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C72H140N6O6/c73-61-49-37-25-13-3-8-20-32-44-56-68(80)75-63-51-39-27-15-5-10-22-34-46-58-70(82)77-65-53-41-29-17-7-12-24-36-48-60-72(84)78-66-54-42-30-18-6-11-23-35-47-59-71(83)76-64-52-40-28-16-4-9-21-33-45-57-69(81)74-62-50-38-26-14-1-2-19-31-43-55-67-79/h67H,1-66,73H2,(H,74,81)(H,75,80)(H,76,83)(H,77,82)(H,78,84) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCN |
Number of atoms | 224 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328134 |
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 | 2:11:36 (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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