Molecule Type | heteromolecule |
Residue Name (RNME) | RJGZ |
Formula | C27H26O3 |
IUPAC InChI Key | LDGIHZJOIQSHPB-HYVKCOOLSA-N |
IUPAC InChI | InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27- |
IUPAC Name | 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid |
Common Name | 6-{3-[(3s,5s,7s)-Adamantan-1-yl]-4-hydroxyphenyl-2-naphthoicacid |
Canonical SMILES (Daylight) | Oc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 30837 |
ChemSpider ID | 29365234 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:11:13 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted