Molecule Type | heteromolecule |
Residue Name (RNME) | WNTJ |
Formula | C97H148N16O16 |
IUPAC InChI Key | KEDSMISHORSCMR-FEKWVNAVSA-N |
IUPAC InChI | InChI=1S/C97H148N16O16/c1-67(99-37-4-20-82(99)115)53-69(101-39-6-22-84(101)117)55-71(103-41-8-24-86(103)119)57-73(105-43-10-26-88(105)121)59-74(106-44-11-27-89(106)122)60-76(108-46-13-29-91(108)124)62-78(110-48-15-31-93(110)126)64-80(112-50-17-33-95(112)128)66-97(2,113-51-18-34-96(113)129)65-79(111-49-16-32-94(111)127)63-77(109-47-14-30-92(109)125)61-75(107-45-12-28-90(107)123)58-72(104-42-9-25-87(104)120)56-70(102-40-7-23-85(102)118)54-68(100-38-5-21-83(100)116)35-52-98-36-3-19-81(98)114/h67-80H,3-66H2,1-2H3/t67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77+,78-,79+,80-,97+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@](N1CCCC1=O)(C)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)CCN1CCCC1=O |
Number of atoms | 277 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330326 |
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 | 5:38:21 (hh:mm:ss) |
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