Molecule Type | heteromolecule |
Residue Name (RNME) | U3J1 |
Formula | C24H68N12 |
IUPAC InChI Key | VURDRFPTWHNMDB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H68N12/c1-2-28-15-21-35(19-4-26)22-16-32-13-10-31-11-14-34-18-24-36(20-5-27)23-17-33-12-9-30-8-7-29-6-3-25/h30,32,34-35H,2-24,26-29,31,33H2,1,25H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[NH2]CC[NH](CCN)CCNCC[NH2]CCNCCN(CC[NH2]CCNCC[NH2]CC[NH3])CCN |
Number of atoms | 104 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 34215 |
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 | 0:14:19 (hh:mm:ss) |
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