Molecule Type | heteromolecule |
Residue Name (RNME) | MGVK |
Formula | C16H21N6 |
IUPAC InChI Key | AKBVLPKUDIUUGW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H23N6/c1-4-6-12-10-17-16(20-13-8-9-18-21-13)22-14(7-5-2)19-11(3)15(12)22/h8-10,15H,4-7H2,1-3H3,(H2,17,18,20,21) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC1=[N]=C([C@H]2N1C(=NC=C2CCC)Nc1n[nH]cc1)C |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1769274 |
ChEMBL ID | 298204 |
Visibility | Public |
Molecule Tags |
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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 | 2:15:55 (hh:mm:ss) |
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