Molecule Type | heteromolecule |
Residue Name (RNME) | KJQ4 |
Formula | C31H49N9O15S |
IUPAC InChI Key | MBCNNKQVFZGEGM-MZZJVSOUSA-N |
IUPAC InChI | InChI=1S/C31H49N9O15S/c1-12(2)23-30(54)36-16(9-41)25(49)32-7-19(43)34-14(5-21(45)46)27(51)38-18(11-56)29(53)40-24(13(3)4)31(55)37-17(10-42)26(50)33-8-20(44)35-15(6-22(47)48)28(52)39-23/h12-18,23-24,41-42,56H,5-11H2,1-4H3,(H,32,49)(H,33,50)(H,34,43)(H,35,44)(H,36,54)(H,37,55)(H,38,51)(H,39,52)(H,40,53)(H,45,46)(H,47,48)/t14-,15+,16-,17-,18-,23+,24-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CO)CC(=O)O |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309582 |
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 | 0:04:08 (hh:mm:ss) |
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