Molecule Type | heteromolecule |
Residue Name (RNME) | CDJY |
Formula | C48H58N4O4 |
IUPAC InChI Key | RPIYSEBYQZBXGV-VAPAHDGDSA-N |
IUPAC InChI | InChI=1S/C48H58N4O4/c1-11-34-29(6)37-25-42-45(33(10)53)31(8)39(50-42)23-38-30(7)35(18-19-44(55)56-21-20-28(5)17-13-16-27(4)15-12-14-26(2)3)47(51-38)36-22-43(54)46-32(9)40(52-48(36)46)24-41(34)49-37/h14,16,20,23-25,30,33,35,53H,11-13,15,17-19,21-22H2,1-10H3/b27-16+,28-20+,39-23-,40-24-,42-25-/t33-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=[C]2=[N]=[C](=C1C)/C=[C]1/[N]=C(C(=C1[C@@H](O)C)C)/C=[C]/1[N]/[C](=C/3C4=[N]/[C](=C2)/C(=C4C(=O)C3)C)/[CH](=[CH]1C)CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C |
Number of atoms | 114 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 28179 |
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 | 0:21:12 (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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