Molecule Type | heteromolecule |
Residue Name (RNME) | RLGB |
Formula | C17H22N2O |
IUPAC InChI Key | ADXDMWLQQWGDOX-XPKDYRNWSA-N |
IUPAC InChI | InChI=1S/C17H22N2O/c1-11(2)10-18-17(20)16-14-8-5-7-12(14)13-6-3-4-9-15(13)19-16/h3-7,9,11-12,14,16,19H,8,10H2,1-2H3,(H,18,20)/t12-,14-,16+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(CNC(=O)[C@H]1Nc2ccccc2[C@@H]2[C@H]1CC=C2)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572508 |
ChEMBL ID | 1308231 |
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 | 1:02:23 (hh:mm:ss) |
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