Molecule Type | heteromolecule |
Residue Name (RNME) | P2PP |
Formula | C13H17ClN2O2 |
IUPAC InChI Key | DJYHGUIYAHULGG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17ClN2O2/c14-13-6-5-12(16(17)18)9-11(13)10-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2 |
IUPAC Name | 1-[(2-chloro-5-nitrophenyl)methyl]azepane |
Common Name | 1-(2-Chloro-5-nitrobenzyl)azepane |
Canonical SMILES (Daylight) | c1c(Cl)c(cc(c1)N(=O)=O)CN1CCCCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329555 |
ChemSpider ID | 668553 |
ChEMBL ID | 1595987 |
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, 3:31:23 (hh:mm:ss) |
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