Molecule Type | heteromolecule |
Residue Name (RNME) | 6PCV |
Formula | C23H31NO2 |
IUPAC InChI Key | XBMIVRRWGCYBTQ-XMSQKQJNSA-N |
IUPAC InChI | InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1 |
IUPAC Name | [(3R,6R)-6-dimethylamino-4,4-di(phenyl)heptan-3-yl] acetate |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568917 |
ChEMBL ID | 170179 |
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 | 4 days, 11:01:17 (hh:mm:ss) |
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