Molecule Type | heteromolecule |
Residue Name (RNME) | O5IK |
Formula | C19H18N4O2S |
IUPAC InChI Key | CLSDZBRIZUJFJR-INIZCTEOSA-N |
IUPAC InChI | InChI=1S/C19H18N4O2S/c24-17(13-5-2-1-3-6-13)22-18(25)20-15-8-4-7-14(11-15)16-12-23-9-10-26-19(23)21-16/h1-8,11,16H,9-10,12H2,(H2,20,22,24,25)/t16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC(=O)c1ccccc1)Nc1cccc(c1)[C@H]1N=C2N(C1)CCS2 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769050 |
ChEMBL ID | 43751 |
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 | 3:12:45 (hh:mm:ss) |
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