Molecule Type | heteromolecule |
Residue Name (RNME) | QRH0 |
Formula | C26H28N4OS |
IUPAC InChI Key | HUKJSFWLVBMSPN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H29N4OS/c1-19-7-6-13-30-22(18-29-15-11-23-21(17-29)12-16-32-23)24(27-25(19)30)26(31)28(2)14-10-20-8-4-3-5-9-20/h3-9,12-13,16,22H,10-11,14-15,17-18H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(C(=O)C1=[N]=c2n([C@H]1CN1CCc3c(C1)ccs3)cccc2C)CCc1ccccc1 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545834 |
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 | 0:03:07 (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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