Molecule Type | heteromolecule |
Residue Name (RNME) | T51V |
Formula | C51H68N4O |
IUPAC InChI Key | CXHNVILGJPFCQS-SKZWBUKGSA-N |
IUPAC InChI | InChI=1S/C51H70N4O/c1-35(2)19-15-21-37(5)23-17-29-54-44-27-13-11-25-42(44)50(7,8)46(54)31-40-48(39(33-52)34-53)41(49(40)56)32-47-51(9,10)43-26-12-14-28-45(43)55(47)30-18-24-38(6)22-16-20-36(3)4/h11-14,25-28,31-32,35-38,40-41H,15-24,29-30H2,1-10H3/b46-31+,47-32+/t37-,38+,40?,41? |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC(=C1[C@H](/C=C\2/N(CCC[C@H](CCCC(C)C)C)c3c(cccc3)C2(C)C)C(=O)[C@@H]1/C=C\1/N(CCC[C@@H](CCCC(C)C)C)c2c(cccc2)C1(C)C)C#N |
Number of atoms | 124 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310481 |
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 | 0:10:06 (hh:mm:ss) |
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