Molecule Type | heteromolecule |
Residue Name (RNME) | 08FJ |
Formula | C23H28N3O2 |
IUPAC InChI Key | ZBHHQUXIHPZADB-YZGWKJHDSA-N |
IUPAC InChI | InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,11,13,15-17,19-20H,9-10,12,14H2,1-3H3/t17-,19+,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@H]2C(=N[C@@H]([C@@H]2CCN2CCN(C=C2)c2ccccc2)C)C=C1OC |
Number of atoms | 56 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 603748 |
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 | 6:13:44 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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