Molecule Type | heteromolecule |
Residue Name (RNME) | NI0Q |
Formula | C19H15ClN3O4 |
IUPAC InChI Key | OOAQLSFSKPKDLW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H16ClN3O4/c20-12-7-11(13-9-17(24)21-14(13)8-12)10-23-16-4-2-1-3-15(16)22(19(23)27)6-5-18(25)26/h1-4,7-8H,5-6,9-10H2,(H,21,24)(H,25,26) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CCn1c(=O)n(c2c1cccc2)Cc1cc(Cl)cc2c1CC(=O)N2 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1748941 |
ChEMBL ID | 2381487 |
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 | 4:18:00 (hh:mm:ss) |
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