Molecule Type | heteromolecule |
Residue Name (RNME) | CQ5O |
Formula | C24H46N2O4 |
IUPAC InChI Key | MYPYBGXDOBYSRJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H46N2O4/c1-21(2)13-17(14-22(3,4)25(21)9)29-19(27)11-12-20(28)30-18-15-23(5,6)26(10)24(7,8)16-18/h17-18,25-26H,11-16H2,1-10H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH]1C(C)(C)CC(CC1(C)C)OC(=O)CCC(=O)OC1CC(C)(C)[NH](C(C1)(C)C)C |
Number of atoms | 76 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 536052 |
ChEMBL ID | 2111149 |
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 | 22 days, 1:57:09 (hh:mm:ss) |
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