Molecule Type | heteromolecule |
Residue Name (RNME) | ARX |
Formula | C28H48N15O7 |
IUPAC InChI Key | FBBNMQHPQVQEAR-KRNUZZCISA-N |
IUPAC InChI | InChI=1S/C28H48N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,37,45-46H,1-11,29,33-34H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H4,31,32,36)/t14-,15-,18+,19-,20+,26-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@@H](C(=O)N[C@@H](C(=O)N)CCCN[C+](=N)N)CCCN[C+](=[NH2+])N)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 98 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 14862 |
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 day, 8:39:12 (hh:mm:ss) |
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