Molecule Type | heteromolecule |
Residue Name (RNME) | RJHD |
Formula | C90H182N30O16 |
IUPAC InChI Key | KACKNDXRIBQLPR-WYTWFVNISA-N |
IUPAC InChI | InChI=1S/C90H182N30O16/c91-46-16-1-31-61(92)76(121)107-47-17-2-32-62(93)77(122)108-48-18-3-33-63(94)78(123)109-49-19-4-34-64(95)79(124)110-50-20-5-35-65(96)80(125)111-51-21-6-36-66(97)81(126)112-52-22-7-37-67(98)82(127)113-53-23-8-38-68(99)83(128)114-54-24-9-39-69(100)84(129)115-55-25-10-40-70(101)85(130)116-56-26-11-41-71(102)86(131)117-57-27-12-42-72(103)87(132)118-58-28-13-43-73(104)88(133)119-59-29-14-44-74(105)89(134)120-60-30-15-45-75(106)90(135)136/h61-75H,1-60,91-106H2,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,135,136)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)O)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N |
Number of atoms | 318 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713689 |
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 | 3:27:27 (hh:mm:ss) |
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