Molecule Type | heteromolecule |
Residue Name (RNME) | 2W4O |
Formula | C40H48O4 |
IUPAC InChI Key | YDRMWZTYFKKFIT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C40H48O4/c1-5-21-41-37-29-13-9-14-30(37)26-32-16-11-18-34(39(32)43-23-7-3)28-36-20-12-19-35(40(36)44-24-8-4)27-33-17-10-15-31(25-29)38(33)42-22-6-2/h9-20H,5-8,21-28H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1c(c(Cc3c(c(C2)ccc3)OCCC)ccc1)OCCC |
Number of atoms | 92 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363377 |
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 | 0:14:09 (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