Molecule Type | heteromolecule |
Residue Name (RNME) | KZWQ |
Formula | C42H72N2O5 |
IUPAC InChI Key | FLPKSBDJMLUTEX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3 |
IUPAC Name | bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate |
Common Name | |
Canonical SMILES (Daylight) | CCCCC(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C |
Number of atoms | 121 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1671240 |
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 | 0:04:33 (hh:mm:ss) |
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