Molecule Type | heteromolecule |
Residue Name (RNME) | RCZX |
Formula | C16H28N2O4 |
IUPAC InChI Key | RTEVGLQDKWLOEQ-ZXNWLPCXSA-N |
IUPAC InChI | InChI=1S/C16H28N2O4/c19-9-5-7-1-3-17-13(7)11(15(9)21)12-14-8(2-4-18-14)6-10(20)16(12)22/h7-22H,1-6H2/t7-,8-,9-,10-,11-,12+,13-,14-,15-,16+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1C[C@@H]2CCN[C@@H]2[C@@H]([C@H]1O)[C@H]1[C@H](O)[C@@H](O)C[C@H]2[C@@H]1NCC2 |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1656908 |
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 | 0:58:54 (hh:mm:ss) |
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