Molecule Type | heteromolecule |
Residue Name (RNME) | INWV |
Formula | C19H23NO2 |
IUPAC InChI Key | ICPHJSKVAZMKIV-QGZVFWFLSA-N |
IUPAC InChI | InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1 |
IUPAC Name | (1R)-7,8-dimethoxy-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine |
Common Name | |
Canonical SMILES (Daylight) | COc1cc2c(cc1OC)CCN(C[C@@H]2c1ccccc1)C |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365390 |
ChEMBL ID | 1618318 |
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 | 17:48:10 (hh:mm:ss) |
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