Molecule Type | heteromolecule |
Residue Name (RNME) | 547K |
Formula | C63H121N7O8 |
IUPAC InChI Key | ITZNAZZNPQYKNK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C63H121N7O8/c64-50-36-22-8-1-15-29-43-57(71)65-51-37-23-9-2-16-30-44-58(72)66-52-38-24-10-3-17-31-45-59(73)67-53-39-25-11-4-18-32-46-60(74)68-54-40-26-12-5-19-33-47-61(75)69-55-41-27-13-6-20-34-48-62(76)70-56-42-28-14-7-21-35-49-63(77)78/h1-56,64H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,77,78) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)O |
Number of atoms | 199 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364774 |
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 | 0:09:14 (hh:mm:ss) |
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