Molecule Type | heteromolecule |
Residue Name (RNME) | 7JHF |
Formula | C28H51N5O6 |
IUPAC InChI Key | SRNLTRAFARNBEQ-VUBDRERZSA-N |
IUPAC InChI | InChI=1S/C28H51N5O6/c1-6-7-8-9-10-11-12-13-15-21(29)25(35)30-19(4)24(34)31-20(5)27(37)33-17-14-16-22(33)26(36)32-23(18(2)3)28(38)39/h18-23H,6-17,29H2,1-5H3,(H,30,35)(H,31,34)(H,32,36)(H,38,39)/t19-,20-,21-,22-,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C)C)N |
Number of atoms | 90 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568857 |
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 | 0:07:14 (hh:mm:ss) |
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