Molecule Type | heteromolecule |
Residue Name (RNME) | 8M7P |
Formula | C19H17N5O3 |
IUPAC InChI Key | KYEKKJUEJGDNBT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H17N5O3/c1-12-9-16(22-27-12)21-19(26)18(25)14-10-24(11-17-20-7-8-23(17)2)15-6-4-3-5-13(14)15/h3-10H,11H2,1-2H3,(H,21,22,26) |
IUPAC Name | 2-[1-[(1-methylimidazol-2-yl)methyl]indol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide |
Common Name | |
Canonical SMILES (Daylight) | Cc1onc(c1)NC(=O)C(=O)c1cn(c2c1cccc2)CC1=[N]=[CH]=CN1C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769271 |
ChEMBL ID | 45786 |
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 | 3:15:42 (hh:mm:ss) |
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