Molecule Type | heteromolecule |
Residue Name (RNME) | 8G9L |
Formula | C64H130N8O18 |
IUPAC InChI Key | CJUDEZZZRIWIQC-FTKYJZJHSA-N |
IUPAC InChI | InChI=1S/C64H130N8O18/c1-65(2,3)25-33-83-57(75)49(42-51(59(77)85-35-27-67(7,8)9)44-53(61(79)87-37-29-69(13,14)15)46-55(48-73)63(81)89-39-31-71(19,20)21)41-50(58(76)84-34-26-66(4,5)6)43-52(60(78)86-36-28-68(10,11)12)45-54(62(80)88-38-30-70(16,17)18)47-56(74)64(82)90-40-32-72(22,23)24/h49-56,73-74H,25-48H2,1-24H3/t49-,50+,51-,52+,53-,54+,55-,56-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)C[C@@H](C(=O)OCC[N](C)(C)C)O |
Number of atoms | 220 |
Net Charge | 8 |
Forcefield | multiple |
Molecule ID | 33448 |
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 | 2:08:38 (hh:mm:ss) |
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