Molecule Type | heteromolecule |
Residue Name (RNME) | SW42 |
Formula | C88H136N14 |
IUPAC InChI Key | HNGLEZSWPKGDIU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C88H144N14/c1-2-32-81(31-1)73-89-47-19-57-99(58-20-48-90-74-82-33-3-4-34-82)69-27-65-97(66-28-70-100(59-21-49-91-75-83-35-5-6-36-83)60-22-50-92-76-84-37-7-8-38-84)55-17-18-56-98(67-29-71-101(61-23-51-93-77-85-39-9-10-40-85)62-24-52-94-78-86-41-11-12-42-86)68-30-72-102(63-25-53-95-79-87-43-13-14-44-87)64-26-54-96-80-88-45-15-16-46-88/h1-16,31-46,81-96H,17-30,47-80H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C(CN(CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCN(CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1 |
Number of atoms | 238 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 25695 |
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 | 3:41:06 (hh:mm:ss) |
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