Molecule Type | heteromolecule |
Residue Name (RNME) | ZVHB |
Formula | C18H25ClN3O3 |
IUPAC InChI Key | QKKUUCYBEVSTNM-GOSISDBHSA-N |
IUPAC InChI | InChI=1S/C18H28ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12,18,21,23H,2-10,20H2,1H3/t18-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCCN1CCC(CC1)N[C@@H](c1cc(Cl)c(c2c1OCC2)N)O |
Number of atoms | 50 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 607871 |
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 | 3:08:12 (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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