Molecule Type | heteromolecule |
Residue Name (RNME) | EQD0 |
Formula | C29H54N2O10 |
IUPAC InChI Key | QZXRVTXGEFVOIA-URLMMPGGSA-N |
IUPAC InChI | InChI=1S/C29H54N2O10/c1-26(2,22(34)38-15-11-30(7)8)19-29(6,25(37)41-18-14-33)21-28(5,24(36)39-16-12-31(9)10)20-27(3,4)23(35)40-17-13-32/h32-33H,11-21H2,1-10H3/t28-,29+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOC(=O)[C@](CC(C(=O)OCCN(C)C)(C)C)(C[C@@](C(=O)OCCN(C)C)(CC(C(=O)OCCO)(C)C)C)C |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344824 |
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 | 0:12:11 (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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