Molecule Type | heteromolecule |
Residue Name (RNME) | E5MO |
Formula | C18H17N4O3 |
IUPAC InChI Key | YYZDBBUNERRODF-FXBPSFAMSA-N |
IUPAC InChI | InChI=1S/C18H19N4O3/c1-12-4-7-15(16(10-12)24-3)25-18-14(6-5-13(2)20-18)17(21-23)22-9-8-19-11-22/h4,6-11,23H,5H2,1-3H3/b21-17- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O/N=C(/C1=CCC(=[N]=C1Oc1ccc(cc1OC)C)C)\n1cncc1 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1737569 |
ChEMBL ID | 1859417 |
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 | 2:53:52 (hh:mm:ss) |
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