Molecule Type | heteromolecule |
Residue Name (RNME) | MPD |
Formula | C6H14O2 |
IUPAC InChI Key | SVTBMSDMJJWYQN-YFKPBYRVSA-N |
IUPAC InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 |
IUPAC Name | (4S)-2-methylpentane-2,4-diol |
Common Name | (4S)-2-Methyl-2,4-pentanediol |
Canonical SMILES (Daylight) | C[C@@H](CC(O)(C)C)O |
Number of atoms | 22 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 9102 |
ChemSpider ID | 4450911 |
ChEMBL ID | 2104293 |
PDB hetId | MPD |
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 | 4:21:15 (hh:mm:ss) |
Access to this feature is currently restricted