Molecule Type | heteromolecule |
Residue Name (RNME) | QZSM |
Formula | C81H68N4O8 |
IUPAC InChI Key | OVTKONKZHKSMGS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C81H68N4O8/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-77-73(49-61)74-50-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)26-46-78(74)81(77)79-47-27-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)51-75(79)76-52-64(28-48-80(76)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc2c(c1)c1cc(ccc1C12c2ccc(cc2c2c1ccc(c2)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC |
Number of atoms | 161 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341152 |
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 | 0:22:03 (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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