Molecule Type | heteromolecule |
Residue Name (RNME) | 9L41 |
Formula | C17H34N5O4 |
IUPAC InChI Key | VETSSIALSOBBEP-SGMGOOAPSA-N |
IUPAC InChI | InChI=1S/C17H34N5O4/c1-11(15(24)19-4)21-17(26)14(9-7-5-6-8-10-18)22-16(25)12(2)20-13(3)23/h11-12,14H,5-10H2,1-4,18H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t11-,12-,14+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCCCC[C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C |
Number of atoms | 60 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1210751 |
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 | 3 days, 14:56:33 (hh:mm:ss) |
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