Molecule Type | heteromolecule |
Residue Name (RNME) | FPTE |
Formula | C113H116N24O16 |
IUPAC InChI Key | YHJODCOXZNIPNT-XYZJNYQSSA-N |
IUPAC InChI | InChI=1S/C113H122N24O16/c1-62(2)37-86(103(141)128-85(113(151)152)23-11-12-36-114)136-112(150)100(63(3)4)137-111(149)88(39-65-17-9-6-10-18-65)130-104(142)87(38-64-15-7-5-8-16-64)129-106(144)90(44-75-50-116-57-122-75)132-108(146)92(46-77-52-118-59-124-77)134-110(148)94(48-79-54-120-61-126-79)135-109(147)93(47-78-53-119-60-125-78)133-107(145)91(45-76-51-117-58-123-76)131-105(143)89(43-74-49-115-56-121-74)127-95(138)55-153-80-41-72(101(139)83-34-30-70-26-24-66-19-13-21-68-28-32-81(83)98(70)96(66)68)40-73(42-80)102(140)84-35-31-71-27-25-67-20-14-22-69-29-33-82(84)99(71)97(67)69/h5-10,13-22,24-35,40-42,56-63,85-94,100,115-120H,11-12,23,36-39,43-55,114H2,1-4H3,(H,127,138)(H,128,141)(H,129,144)(H,130,142)(H,131,143)(H,132,146)(H,133,145)(H,134,148)(H,135,147)(H,136,150)(H,137,149)(H,151,152)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2ccc3ccc(c4ccc(c1)c2c34)C(=O)c1cc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc(c1)OCC(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](CC1=[N]=CNC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CCCCN |
Number of atoms | 269 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701540 |
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 | 3:11:09 (hh:mm:ss) |
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