Molecule Type | heteromolecule |
Residue Name (RNME) | K7M2 |
Formula | C19H22NO2 |
IUPAC InChI Key | KOZIURDIHCOFCE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H22NO2/c1-2-6-16(7-3-1)14-20-12-10-19(11-13-20)21-15-17-8-4-5-9-18(17)22-19/h1-9,20H,10-15H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)C[NH]1CCC2(CC1)OCc1c(O2)cccc1 |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1713583 |
ChEMBL ID | 572294 |
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 | 1:19:18 (hh:mm:ss) |
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