Molecule Type | heteromolecule |
Residue Name (RNME) | IWF6 |
Formula | C19H21N2O2 |
IUPAC InChI Key | WKMMNIVBIDPUCH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H22N2O2/c1-14-6-3-4-9-18(14)19-21-16(13-23-19)12-20-11-15-7-5-8-17(10-15)22-2/h3-10H,11-13,20H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cccc(c1)C[NH2]CC1=[N]=C(OC1)c1ccccc1C |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1737506 |
ChEMBL ID | 1857841 |
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 | 2:29:46 (hh:mm:ss) |
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