Click table to toggle details.
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 | heteromolecule |
Residue Name (RNME) | JEY5 |
Formula | 2C116H134N46O71P11Ho |
IUPAC InChI Key | RQCPHGDMMYLWDI-AZWKQVKASA-N |
IUPAC InChI | InChI=1S/2C116H146N46O71P11.4Ho/c2*1-44-23-155(114(175)149-100(44)165)79-16-51(227-237(184,185)202-28-61-49(14-77(214-61)153-9-5-72(119)138-112(153)173)225-236(182,183)208-35-68-56(21-84(221-68)161-43-135-90-98(161)143-108(125)147-104(90)169)232-239(188,189)203-27-60-48(13-76(213-60)152-8-4-71(118)137-111(152)172)224-234(178,179)200-26-59-46(164)11-74(212-59)159-41-133-88-96(159)141-106(123)145-102(88)167)63(216-79)30-205-238(186,187)228-52-17-80(156-24-45(2)101(166)150-115(156)176)217-64(52)31-206-241(192,193)229-53-18-81(157-39-131-86-92(121)127-37-129-94(86)157)218-65(53)32-207-242(194,195)230-54-19-82(158-40-132-87-93(122)128-38-130-95(87)158)219-66(54)33-209-244(198,199)233-57-22-85(162-99-91(140-116(162)177)105(170)148-109(126)144-99)222-69(57)36-210-243(196,197)226-50-15-78(154-10-6-73(120)139-113(154)174)215-62(50)29-204-240(190,191)231-55-20-83(160-42-134-89-97(160)142-107(124)146-103(89)168)220-67(55)34-201-235(180,181)223-47-12-75(211-58(47)25-163)151-7-3-70(117)136-110(151)171;;;;/h2*3-10,23-24,37-43,46-69,74-85,91H,11-22,25-36,117-126H2,1-2H3,(H,140,177)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,149,165,175)(H,150,166,176);;;;/q2*-2;4*+1/t2*46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,91?;;;;/m00..../s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [Ho]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[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[Ho])N1C=[N]=C2C1=[N]=C(N)NC2=O)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)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C(=O)N[C@@H]2C1=[N]=C(N)NC2=O)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.[Ho]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[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[Ho])N1C=[N]=C2C1=[N]=C(N)NC2=O)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)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C(=O)N[C@H]2C1=[N]=C(N)NC2=O)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 |
Number of atoms | 760 |
Net Charge | -22 |
Forcefield | multiple |
Molecule ID | 609794 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.