Molecule Type | heteromolecule |
Residue Name (RNME) | W5WW |
Formula | C26H27NO5 |
IUPAC InChI Key | BFELKLVOBMHNMA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H27NO5/c1-15-19-13-21-23(18-9-6-5-7-10-18)17(3)31-25(21)16(2)24(19)32-26(29)20(15)14-22(28)27-11-8-12-30-4/h5-7,9-10,13H,8,11-12,14H2,1-4H3,(H,27,28) |
IUPAC Name | N-(3-methoxypropyl)-2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[4,5-g]chromen-6-yl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719229 |
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 | 0:08:04 (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