Molecule Type | heteromolecule |
Residue Name (RNME) | DMUU |
Formula | C18H17ClN4O3 |
IUPAC InChI Key | HTXFBUAGILGVFA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17ClN4O3/c19-13-7-5-12(6-8-13)9-20-16(24)10-21-18(26)23-11-17(25)22-14-3-1-2-4-15(14)23/h1-8H,9-11H2,(H,20,24)(H,21,26)(H,22,25) |
IUPAC Name | N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(NCc1ccc(cc1)Cl)CNC(=O)N1CC(=O)Nc2c1cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734318 |
ChEMBL ID | 1702961 |
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 | 2:10:18 (hh:mm:ss) |
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