Molecule Type | heteromolecule |
Residue Name (RNME) | YAD9 |
Formula | C12H24N2O7 |
IUPAC InChI Key | RFZOJQZBQZCPCZ-PVPNSNEASA-N |
IUPAC InChI | InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-7(5-15)10-8(16)9(17)12(20)21-10/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/t6-,7-,8+,9+,10-,12+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)O)NCCCC[C@@H](C(=O)O)N |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458903 |
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 | 11:20:11 (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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