Molecule Type | heteromolecule |
Residue Name (RNME) | UQRT |
Formula | C16H17Cl2N3O3S2 |
IUPAC InChI Key | VDSBHYQEGFHJST-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C16H17Cl2N3O3S2/c1-8(2)19-12(16(3,4)26-15(19)25)21-13(22)20(14(23)24-21)9-5-6-10(17)11(18)7-9/h5-8,12H,1-4H3/t12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(N1C(=S)SC([C@H]1n1oc(=O)n(c1=O)c1ccc(c(c1)Cl)Cl)(C)C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727285 |
ChEMBL ID | 1495350 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 1 day, 2:58:00 (hh:mm:ss) |
Access to this feature is currently restricted