Molecule Type | heteromolecule |
Residue Name (RNME) | NJTZ |
Formula | C7H18N2 |
IUPAC InChI Key | ULDIVZQLPBUHAG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H18N2/c1-7(2,5-8)6-9(3)4/h5-6,8H2,1-4H3 |
IUPAC Name | N,N,2,2-Tetramethylpropane-1,3-diamine |
Common Name | N,N,2,2-TETRAMETHYL-1,3-PROPANEDIAMINE |
Canonical SMILES (Daylight) | NCC(CN(C)C)(C)C |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329084 |
ChemSpider ID | 94322 |
ChEMBL ID | 174545 |
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 | 17:32:09 (hh:mm:ss) |
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