Molecule Type | heteromolecule |
Residue Name (RNME) | LBYU |
Formula | C22H30N4O6 |
IUPAC InChI Key | IVLALILGSRIFMC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H32N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,25-32H,5-12,23-24H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC[NH2]CCNc1ccc(c2c1c(O)c1c(O)ccc(c1c2O)O)NCC[NH2]CCO |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366364 |
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 | 2:03:36 (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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