Molecule Type | heteromolecule |
Residue Name (RNME) | 85SW |
Formula | C40H96N14 |
IUPAC InChI Key | WAEBEGSYPODNCE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C40H96N14/c41-15-3-25-51(26-4-16-42)37-11-33-49(34-12-38-52(27-5-17-43)28-6-18-44)23-1-2-24-50(35-13-39-53(29-7-19-45)30-8-20-46)36-14-40-54(31-9-21-47)32-10-22-48/h1-48H2 |
IUPAC Name | N,N,N',N'-tetrakis[3-(bis(3-aminopropyl)amino)propyl]butane-1,4-diamine |
Common Name | |
Canonical SMILES (Daylight) | NCCCN(CCCN)CCCN(CCCN(CCCN)CCCN)CCCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN |
Number of atoms | 150 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332838 |
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 | 0:20:05 (hh:mm:ss) |
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