Molecule Type | heteromolecule |
Residue Name (RNME) | LD6C |
Formula | C20H16N4O3 |
IUPAC InChI Key | BNJADDRQNCTONK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16N4O3/c25-19-10-18(20(26)17-9-5-4-8-16(17)19)21-13-27-12-14-11-24(23-22-14)15-6-2-1-3-7-15/h1-11,21H,12-13H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1C(=CC(=O)c2c1cccc2)NCOC[C]1=[N]=NN(C=1)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748860 |
ChEMBL ID | 2377049 |
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 | 3:18:04 (hh:mm:ss) |
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