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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | amino acid |
Residue Name (RNME) | GEZK |
Formula | C108H126N42O66P10C104H124N40O63P10 |
IUPAC InChI Key | NMRHIDDAVLSIQL-GFTQHTFXSA-N |
IUPAC InChI | InChI=1S/C108H136N42O66P10.C104H134N40O63P10/c1-40-19-142(106(163)137-91(40)153)70-12-47(210-220(172,173)191-27-59-49(14-72(201-59)144-21-42(3)93(155)139-108(144)165)212-222(176,177)194-31-63-53(18-77(205-63)150-39-124-83-90(150)131-103(116)136-98(83)160)216-226(184,185)195-32-64-51(16-75(206-64)148-37-122-81-88(148)129-101(114)134-96(81)158)214-223(178,179)188-24-56-45(10-68(198-56)140-6-4-65(109)125-104(140)161)208-217(166,167)186-23-55-43(152)8-67(197-55)146-35-120-79-86(146)127-99(112)132-94(79)156)60(202-70)28-192-225(182,183)215-52-17-76(149-38-123-82-89(149)130-102(115)135-97(82)159)204-62(52)30-193-221(174,175)211-48-13-71(143-20-41(2)92(154)138-107(143)164)200-58(48)26-190-219(170,171)209-46-11-69(141-7-5-66(110)126-105(141)162)199-57(46)25-189-224(180,181)213-50-15-74(147-36-121-80-87(147)128-100(113)133-95(80)157)203-61(50)29-187-218(168,169)207-44-9-73(196-54(44)22-151)145-34-119-78-84(111)117-33-118-85(78)145;1-43-25-140(104(156)133-93(43)147)72-14-44(146)56(188-72)27-177- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1C=CC(=[N]=[C]1=O)N.OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O |
Number of atoms | 693 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331975 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.