Molecule Type | heteromolecule |
Residue Name (RNME) | 83EA |
Formula | C17H20N4O |
IUPAC InChI Key | OIYQCTZGBLDPQW-SUMWQHHRSA-N |
IUPAC InChI | InChI=1S/C17H22N4O/c1-20(2)11-9-12(16(22)15(10-11)21(3)4)17-18-13-7-5-6-8-14(13)19-17/h5-10,13,17-18,22H,1-4H3/t13-,17+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(c1cc([C@H]2N=C3[C@@H](N2)C=CC=C3)c(c(c1)N(C)C)O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535718 |
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 | 1 day, 19:38:01 (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