Molecule Type | heteromolecule |
Residue Name (RNME) | IVMD |
Formula | C36H66N2O11 |
IUPAC InChI Key | SUTVALGMFWIDAD-XRYGWDSLSA-N |
IUPAC InChI | InChI=1S/C36H74N2O11/c1-33(2,29(39)45-18-16-37(9)10)25-35(5,6)31(41)47-22-20-43-27-14-13-15-28(49-24-27)44-21-23-48-32(42)36(7,8)26-34(3,4)30(40)46-19-17-38(11)12/h27-32,39-42H,13-26H2,1-12H3/t27-,28+,29+,30-,31+,32-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CCO[C@H](C(CC([C@@H](OCCO[C@@H]1CCC[C@H](CO1)OCCO[C@@H](C(CC([C@H](OCCN(C)C)[O-])(C)C)(C)C)[O-])[O-])(C)C)(C)C)[O-])C |
Number of atoms | 115 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344831 |
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 | 0:12:10 (hh:mm:ss) |
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