Molecule Type | heteromolecule |
Residue Name (RNME) | MD9O |
Formula | C21H27N2S2 |
IUPAC InChI Key | BMBNHWZVEYHVHQ-INIZCTEOSA-N |
IUPAC InChI | InChI=1S/C21H27N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16,22H,5-7,12-14H2,1-2H3/t16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CSc1ccc2c(c1)N(CC[C@@H]1CCCC[N@@H+]1C)c1c(S2)cccc1 |
Number of atoms | 52 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 330399 |
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 | 0:02:04 (hh:mm:ss) |
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