Molecule Type | heteromolecule |
Residue Name (RNME) | 399M |
Formula | C20H15N3O3 |
IUPAC InChI Key | LSORZFJWEWYKSW-IBGZPJMESA-N |
IUPAC InChI | InChI=1S/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/t19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CN([C]1=NC=C2C(=[N]=1)c1ccccc1O[C@H]2c1ccccc1)C |
Number of atoms | 41 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 1741535 |
ChEMBL ID | 1975202 |
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 | 3:52:22 (hh:mm:ss) |
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