Molecule Type | heteromolecule |
Residue Name (RNME) | 684L |
Formula | C18H17N3O5 |
IUPAC InChI Key | ZIERPPQZOJJTBO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17N3O5/c1-24-13-8-10(9-14(25-2)16(13)26-3)19-17-15(18(22)23)20-11-6-4-5-7-12(11)21-17/h4-9,19H,1-3H3,(H,22,23) |
IUPAC Name | 3-[(3,4,5-Trimethoxyphenyl)amino]quinoxaline-2-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(cc(c1OC)OC)NC1=[N]=[C]2=CC=CC=[C]2=[N]=C1C(=O)O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741521 |
ChEMBL ID | 1974631 |
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 | 2:37:59 (hh:mm:ss) |
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