Molecule Type | heteromolecule |
Residue Name (RNME) | 1D0U |
Formula | C26H49N5O5 |
IUPAC InChI Key | NQTYTMDGVFPUBC-KIZRIRGWSA-N |
IUPAC InChI | InChI=1S/C26H49N5O5/c1-13(2)27-20(32)12-19(24(34)29-15(5)6)22(26(36)31-17(9)10)21(25(35)30-16(7)8)18(11)23(33)28-14(3)4/h13-19,21-22H,12H2,1-11H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t18-,19+,21-,22+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](C(=O)NC(C)C)[C@H]([C@H]([C@H](CC(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C |
Number of atoms | 85 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304148 |
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 | 2:50:11 (hh:mm:ss) |
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