Molecule Type | heteromolecule |
Residue Name (RNME) | YYPY |
Formula | C15H15N3O2 |
IUPAC InChI Key | JXOHWQNVGHDUHT-BQYQJAHWSA-N |
IUPAC InChI | InChI=1S/C15H15N3O2/c1-18-10-12(9-13(18)7-8-14(19)17-16)15(20)11-5-3-2-4-6-11/h2-10H,16H2,1H3,(H,17,19)/b8-7+ |
IUPAC Name | (E)-3-[4-(benzoyl)-1-methylpyrrol-2-yl]prop-2-enehydrazide |
Common Name | (2E)-3-(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)acrylohydrazide |
Canonical SMILES (Daylight) | NNC(=O)/C=C/c1cc(cn1C)C(=O)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306504 |
ChemSpider ID | 9229870 |
ChEMBL ID | 63689 |
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 | 1 day, 17:02:44 (hh:mm:ss) |
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