Molecule Type | heteromolecule |
Residue Name (RNME) | U41S |
Formula | C21H19N2S |
IUPAC InChI Key | FELMHHLBGPDOMH-PFONDFGASA-N |
IUPAC InChI | InChI=1S/C21H19N2S/c1-22(17-9-4-3-5-10-17)15-14-20-23(2)21-18-11-7-6-8-16(18)12-13-19(21)24-20/h3-15H,1-2H3/b15-14- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(c1ccccc1)/C=C\c1sc2c([n+]1C)c1ccccc1cc2 |
Number of atoms | 43 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1713792 |
ChEMBL ID | 576330 |
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 | 2:48:01 (hh:mm:ss) |
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