Molecule Type | amino acid |
Residue Name (RNME) | NZ0H |
Formula | C16H31N5O4 |
IUPAC InChI Key | CDIOQEBIZSYLGD-GVXVVHGQSA-N |
IUPAC InChI | InChI=1S/C16H31N5O4/c1-10(14(23)18-5)20-16(25)13(8-6-7-9-17-4)21-15(24)11(2)19-12(3)22/h10-11,13,17H,6-9H2,1-5H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)/t10-,11-,13-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2+]CCCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 721747 |
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 | 0:08:04 (hh:mm:ss) |
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