Molecule Type | heteromolecule |
Residue Name (RNME) | 20Y4 |
Formula | C37H59N7O20 |
IUPAC InChI Key | UPFMKPIBAIPLHT-KGHTYJMVSA-N |
IUPAC InChI | InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14-,15-,18+,19-,20-,21+,22-,24+,25+,26+,27-,28+,29+,36-,37-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](O[C@H]2[C@H]3CO[C@H](O3)[C@H]([C@@H]2O[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@@H](C(=O)O)N)C)C)NC(=O)C)[C@H]([C@H]([C@H]1O)O)NC(=O)C |
Number of atoms | 123 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365331 |
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 | 0:17:58 (hh:mm:ss) |
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