Molecule Type | heteromolecule |
Residue Name (RNME) | Q41X |
Formula | C14H19N5O2S2 |
IUPAC InChI Key | SMROPDABXSVIIK-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C14H19N5O2S2/c1-9-8-15-14(22-9)18-13-7-11(16-10(2)17-13)12-5-4-6-19(12)23(3,20)21/h7-8,12,18H,4-6H2,1-3H3/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=[CH]=[N]=C(S1)N[C]1=CC(=[N]=[C](=[N]=1)C)[C@@H]1CCCN1S(=O)(=O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633454 |
ChEMBL ID | 3448722 |
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 | 5:06:14 (hh:mm:ss) |
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