Molecule Type | heteromolecule |
Residue Name (RNME) | QP90 |
Formula | C19H21NO4 |
IUPAC InChI Key | YOKDHMTZJSRRIQ-KZULUSFZSA-N |
IUPAC InChI | InChI=1S/C19H21NO4/c1-12(22)18(10-21)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21-22H,10-11H2,1H3,(H,20,23)/t12-,18-/m1/s1 |
IUPAC Name | 9H-fluoren-9-ylmethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate |
Common Name | 9H-Fluoren-9-ylmethyl[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate |
Canonical SMILES (Daylight) | C[C@@H](O)[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CO |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309437 |
ChemSpider ID | 5383277 |
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 days, 4:35:30 (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