Molecule Type | heteromolecule |
Residue Name (RNME) | BIK |
Formula | C11H7O4 |
IUPAC InChI Key | QMWOUSYSNFCKAZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15) |
IUPAC Name | 3,7-dihydroxynaphthalene-2-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc2c(c1)cc(c(c2)O)C(=O)[O-] |
Number of atoms | 22 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 13416 |
ChEMBL ID | 1231350 |
PDB hetId | BIK |
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 | 14:08:57 (hh:mm:ss) |
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