Molecule Type | heteromolecule |
Residue Name (RNME) | AOOZ |
Formula | C27H28N4O2 |
IUPAC InChI Key | YIZSSRKAWPWUOQ-QFIPXVFZSA-N |
IUPAC InChI | InChI=1S/C27H28N4O2/c1-3-31-21-10-7-15(22-6-4-5-11-33-22)12-17(21)24-18-13-28-27(32)25(18)23-16(26(24)31)8-9-20-19(23)14-30(2)29-20/h7,10,12,14,22H,3-6,8-9,11,13H2,1-2H3,(H,28,32)/t22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)[C@@H]1CCCCO1 |
Number of atoms | 61 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 546257 |
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 | 0:03:01 (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