Molecule Type | heteromolecule |
Residue Name (RNME) | KPLP |
Formula | C11H16N3O2S |
IUPAC InChI Key | IMNOBKNBSLLHAW-OYNCUSHFSA-N |
IUPAC InChI | InChI=1S/C11H17N3O2S/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8/h6-8,10H,1-5,12H2,(H,14,15)/t7-,8-,10+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(C1=[N]=CSC1)N[C@H]1C[NH2][C@@H]2[C@H]1OCCC2 |
Number of atoms | 33 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 227452 |
ChEMBL ID | 3548445 |
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 | 34 days, 22:59:59 (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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