Molecule Type | heteromolecule |
Residue Name (RNME) | 39EE |
Formula | C14H21N3O2S2 |
IUPAC InChI Key | LEKLIJSHOYHQNA-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C14H21N3O2S2/c1-9-10(2)20-14-13(15-11(3)17(9)14)12-6-5-7-16(8-12)21(4,18)19/h12H,5-8H2,1-4H3/t12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=[N]=[C](=c2n1c(C)c(s2)C)[C@@H]1CCCN(C1)S(=O)(=O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633493 |
ChEMBL ID | 3448986 |
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 | 3:19:23 (hh:mm:ss) |
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