Molecule Type | heteromolecule |
Residue Name (RNME) | MHV2 |
Formula | C13H13Cl2N3O2 |
IUPAC InChI Key | NKCVVZUBNFITEG-MFKMUULPSA-N |
IUPAC InChI | InChI=1S/C13H13Cl2N3O2/c1-13(11-3-2-9(14)4-12(11)15)19-6-10(20-13)5-18-8-16-7-17-18/h2-4,7-8,10H,5-6H2,1H3/t10-,13+/m1/s1 |
IUPAC Name | 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole |
Common Name | 1-{[(2S,4R)-2-(2,4-Dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl-1H-1,2,4-triazole |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)[C@@]1(C)OC[C@H](O1)CN1C=[N]=[CH]=N1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249352 |
ChemSpider ID | 643886 |
ChEMBL ID | 1625065 |
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, 0:29:11 (hh:mm:ss) |
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