Molecule Type | heteromolecule |
Residue Name (RNME) | PHZE |
Formula | C42H65N21O22 |
IUPAC InChI Key | JCBFXNNNYAPFDQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C42H65N21O22/c43-1-22(64)44-2-23(65)45-3-24(66)46-4-25(67)47-5-26(68)48-6-27(69)49-7-28(70)50-8-29(71)51-9-30(72)52-10-31(73)53-11-32(74)54-12-33(75)55-13-34(76)56-14-35(77)57-15-36(78)58-16-37(79)59-17-38(80)60-18-39(81)61-19-40(82)62-20-41(83)63-21-42(84)85/h1-21,43H2,(H,44,64)(H,45,65)(H,46,66)(H,47,67)(H,48,68)(H,49,69)(H,50,70)(H,51,71)(H,52,72)(H,53,73)(H,54,74)(H,55,75)(H,56,76)(H,57,77)(H,58,78)(H,59,79)(H,60,80)(H,61,81)(H,62,82)(H,63,83)(H,84,85) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O |
Number of atoms | 150 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364775 |
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 | 0:54:08 (hh:mm:ss) |
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