Molecule Type | amino acid |
Residue Name (RNME) | OBM8 |
Formula | C18H25N4O10 |
IUPAC InChI Key | KXRJHOHZAXWEJZ-IJLUTSLNSA-N |
IUPAC InChI | InChI=1S/C18H28N4O10/c1-9(23)20-10(16(27)28)4-7-14(25)22-12(18(31)32)5-8-15(26)21-11(17(29)30)3-6-13(24)19-2/h10-12H,3-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)(H,27,28)(H,29,30)(H,31,32)/t10-,11-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C |
Number of atoms | 57 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 24742 |
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 | 6:28:40 (hh:mm:ss) |
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