Molecule Type | heteromolecule |
Residue Name (RNME) | KPOA |
Formula | C16H13N5O7 |
IUPAC InChI Key | XZLZMBJYGUNUJM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14N5O7/c1-27-10-6-11(28-2)19-16(18-10)20-13(17)12(15(23)24)8-4-3-7(21(25)26)5-9(8)14(20)22/h3-6H,17H2,1-2H3,(H,23,24)(H,25,26) |
IUPAC Name | 3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylic acid 3-amino-4-carboxy-2-(4,6-dimethoxypyrimidin-2-yl)-N-hydroxy-1-oxoisoquinolin-7-amine oxide |
Common Name | |
Canonical SMILES (Daylight) | COC1=[N]=[C](=[N]=[C](=C1)OC)n1c(N)c(C(=O)O)c2c(c1=O)cc(cc2)[N+](=O)[O-] |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273165 |
ChEMBL ID | 1982583 |
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 | 2:54:05 (hh:mm:ss) |
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