Molecule Type | heteromolecule |
Residue Name (RNME) | OR03 |
Formula | C24H63N13 |
IUPAC InChI Key | WJNSGRVBTZNVQG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H63N13/c25-1-7-31-9-18-36(19-12-33-11-17-34(13-3-27)14-4-28)22-24-37(20-10-32-8-2-26)23-21-35(15-5-29)16-6-30/h31-33H,1-30H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCNCCN(CCN(CCN(CCN)CCN)CCNCCN)CCNCCN(CCN)CCN |
Number of atoms | 100 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719407 |
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 | 0:12:36 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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