Molecule Type | heteromolecule |
Residue Name (RNME) | OWBL |
Formula | C18H20N4O |
IUPAC InChI Key | CWYFDEYDWUQPLK-OAHLLOKOSA-N |
IUPAC InChI | InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)16-11-18(21-10-2-3-15(21)12-23)22-17(20-16)8-9-19-22/h4-9,11,15,23H,2-3,10,12H2,1H3/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1CCCN1C1=CC(=[N]=[C]2=CC=NN12)c1ccc(cc1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713646 |
ChEMBL ID | 597252 |
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 | 2:22:40 (hh:mm:ss) |
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