Molecule Type | heteromolecule |
Residue Name (RNME) | 2Y59 |
Formula | C55H84N4O7S2 |
IUPAC InChI Key | MBBATXBXEZLJNI-DTSDQNDWSA-N |
IUPAC InChI | InChI=1S/C55H88N4O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-53(60)45-31-41-51(54(43-45)67(61,62)63)59-49-38-36-47(37-39-49)57-50-40-42-52(55(44-50)68(64,65)66)58-48-34-32-46(56)33-35-48/h31-44,53,57-66H,2-30,56H2,1H3/t53-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](c1ccc(c(c1)S(O)(O)O)Nc1ccc(cc1)Nc1ccc(c(c1)S(O)(O)O)Nc1ccc(cc1)N)O |
Number of atoms | 152 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 23571 |
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 | 0:38:17 (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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