Molecule Type | heteromolecule |
Residue Name (RNME) | O0BB |
Formula | C17H26N4O8 |
IUPAC InChI Key | UIWWXQMRVOLQCJ-LTYREXABSA-N |
IUPAC InChI | InChI=1S/C17H28N4O8/c1-5-11(15-19-9(3)17(27)29-28-15)20-13(23)7-6-12(16(25)26)21-14(24)8(2)18-10(4)22/h8-9,11-12,15,19H,5-7H2,1-4H3,(H,18,22)(H,20,23)(H,21,24)(H,25,26)/t8-,9-,11+,12+,15+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]([C@H]1OOC(=O)[C@@H](N1)C)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)C |
Number of atoms | 55 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 336052 |
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 | 1:33:57 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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