Molecule Type | heteromolecule |
Residue Name (RNME) | AYVE |
Formula | C14H21N5O2 |
IUPAC InChI Key | ZASWFJMFSVMIQB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H21N5O2/c1-18-8-5-15-12(18)9-19-6-3-11(4-7-19)14-16-13(10-20-2)21-17-14/h5,8,11H,3-4,6-7,9-10H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCC1=[N]=[C](=NO1)[C@@H]1CCN(CC1)CC1=[N]=[CH]=CN1C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633533 |
ChEMBL ID | 3449229 |
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 | 1:18:26 (hh:mm:ss) |
Access to this feature is currently restricted