Molecule Type | heteromolecule |
Residue Name (RNME) | DRG |
Formula | C36H58N3O3 |
IUPAC InChI Key | YZKAVGJBWHSIBQ-KOZMPCGDSA-N |
IUPAC InChI | InChI=1S/C36H58N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-39(2,3)29-31(40)28-37-30-24-25-34(41)32(27-30)36-38-33-22-19-20-23-35(33)42-36/h19-20,22-25,27,31,37-38,40H,4-18,21,26,28-29H2,1-3H3/b36-32-/t31-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC[N](C[C@@H](CNC1=C/C(=c2/oc3c([nH]2)cccc3)/C(=O)C=C1)O)(C)C |
Number of atoms | 100 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 4969 |
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 | 0:48:43 (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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