Molecule Type | heteromolecule |
Residue Name (RNME) | 25WP |
Formula | C16H22N2O3 |
IUPAC InChI Key | MLTKPVOVZBAYMS-CABCVRRESA-N |
IUPAC InChI | InChI=1S/C16H23N2O3/c1-2-6-16(5-1)20-12-14(21-16)11-18-9-10-19-15(18)13-3-7-17-8-4-13/h3-4,7-8,14-15,18H,1-2,5-6,9-12H2/t14-,15+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1C[NH]([C@@H](O1)c1ccncc1)C[C@@H]1COC2(O1)CCCC2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727300 |
ChEMBL ID | 1495671 |
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 | 1 day, 0:22:03 (hh:mm:ss) |
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