Molecule Type | heteromolecule |
Residue Name (RNME) | 371F |
Formula | C17H18N4O |
IUPAC InChI Key | ITKQEOVQFPQUBG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H21N4O/c22-17(4-3-14-2-1-7-18-12-14)21-10-5-15(6-11-21)16-13-19-8-9-20-16/h1-2,7-9,12,15H,3-6,10-11,13H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1CCC(CC1)C1=[N]=CC=NC1)CCc1cccnc1 |
Number of atoms | 40 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 1633532 |
ChEMBL ID | 3449213 |
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 | 1:28:18 (hh:mm:ss) |
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