Molecule Type | heteromolecule |
Residue Name (RNME) | QJOJ |
Formula | C31H42N2O |
IUPAC InChI Key | XJDLJHVLCPOAPV-LJAQVGFWSA-N |
IUPAC InChI | InChI=1S/C31H42N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,32-34H,10,15,20-24H2,1-3H3/t29-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H](c1ccc(cc1)C(C)(C)C)CCC[NH]1CC[NH](CC1)C(c1ccccc1)c1ccccc1 |
Number of atoms | 76 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 536967 |
ChEMBL ID | 2104897 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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