Molecule Type | heteromolecule |
Residue Name (RNME) | BG5G |
Formula | C20H14O4 |
IUPAC InChI Key | OOSHJGKXQBJASF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H14O4/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,21-24H |
IUPAC Name | 1-(2,3-dihydroxynaphthalen-1-yl)naphthalene-2,3-diol |
Common Name | 1,1'-Binaphthalene-2,2',3,3'-tetrol |
Canonical SMILES (Daylight) | Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 25877 |
ChemSpider ID | 280255 |
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 days, 11:42:16 (hh:mm:ss) |
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