Molecule Type | heteromolecule |
Residue Name (RNME) | CPH |
Formula | C21H24O7 |
IUPAC InChI Key | HLGAJDCUXYQZBG-FAGSEQTRSA-N |
IUPAC InChI | InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-5,8,10,13,18,21-25H,6-7H2,1-3H3/t10-,13-,18+,21+/m1/s1 |
IUPAC Name | (3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-1,8-dihydroxy-7-methyl-4,10-dihydro-3H-anthracen-9-one |
Common Name | (1S)-5-Deoxy-1-C-[(2R)-4,5-dihydroxy-6-methyl-10-oxo-1,2,9,10-tetrahydro-2-anthracenyl]-1-O-methyl-D-xylulose |
Canonical SMILES (Daylight) | CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@@H]1CC2=C(C(=C1)O)C(=O)c1c(C2)ccc(c1O)C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 11075 |
ChemSpider ID | 4450223 |
PDB hetId | CPH |
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 | 0:29:40 (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