Molecule Type | heteromolecule |
Residue Name (RNME) | 4I7R |
Formula | C26H21N3O5 |
IUPAC InChI Key | PVHCPQAWMMMLPZ-SANMLTNESA-N |
IUPAC InChI | InChI=1S/C26H22N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,30-31,33H,14-16H2/t26-/m0/s1 |
IUPAC Name | |
Common Name | (2S)-8-Benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one |
Canonical SMILES (Daylight) | OO[C@]1(Cc2ccc(cc2)O)N=C2N(C1=O)CC(=[N]=C2Cc1ccccc1)c1ccc(cc1)O |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313932 |
ChemSpider ID | 4450257 |
PDB hetId | CZH |
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 | 0:04:22 (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