Molecule Type | heteromolecule |
Residue Name (RNME) | 6LS6 |
Formula | C21H27N3O2S |
IUPAC InChI Key | KCWHQIBGZUAJCA-OVKKFJMPSA-N |
IUPAC InChI | InChI=1S/C21H27N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,14,16,21,23,25H,9-13,15,22H2/b16-14-/t21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O/C=C\OCC[NH]1CCN(CC1)[C@H]1[NH2]c2ccccc2Sc2c1cccc2 |
Number of atoms | 54 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 606850 |
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 | 7:04:44 (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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