Molecule Type | heteromolecule |
Residue Name (RNME) | IPND |
Formula | C17H20N5O |
IUPAC InChI Key | KSYRQSGUEDPNFY-GXTWGEPZSA-N |
IUPAC InChI | InChI=1S/C17H22N5O/c1-12(23)14(9-5-8-13-6-3-2-4-7-13)22-11-21-15-16(18)19-10-20-17(15)22/h2-4,6-7,11-12,14,23H,5,8-10H2,1H3,(H2,18,19)/t12-,14+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]([C@H](N1C=[N]=C2C1=NCN=C2N)CCCc1ccccc1)O |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1769038 |
ChEMBL ID | 295417 |
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 | 2:12:05 (hh:mm:ss) |
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