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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 | heteromolecule |
Residue Name (RNME) | EYTG |
Formula | 2C117H137N45O70P11C27H64N4 |
IUPAC InChI Key | HZPGFSFVPJYDGZ-CJNJOQHQSA-N |
IUPAC InChI | InChI=1S/2C117H148N45O70P11.C27H64N4/c2*1-46-22-154(115(174)148-103(46)165)80-14-53(225-236(183,184)204-30-66-55(16-82(215-66)156-24-48(3)105(167)150-117(156)176)227-238(187,188)209-36-72-60(21-87(221-72)162-45-138-93-102(162)144-111(126)147-108(93)170)232-239(189,190)201-27-63-51(12-78(212-63)152-8-5-74(119)140-113(152)172)223-233(177,178)199-26-62-49(164)10-76(211-62)160-43-136-91-100(160)142-109(124)145-106(91)168)65(214-80)29-203-237(185,186)226-54-15-81(155-23-47(2)104(166)149-116(155)175)216-67(54)31-205-241(193,194)228-56-17-83(157-40-133-88-94(121)127-37-130-97(88)157)218-69(56)33-207-243(197,198)230-58-19-85(159-42-135-90-96(123)129-39-132-99(90)159)219-70(58)34-208-242(195,196)229-57-18-84(158-41-134-89-95(122)128-38-131-98(89)158)217-68(57)32-206-235(181,182)224-52-13-79(153-9-6-75(120)141-114(153)173)213-64(52)28-202-240(191,192)231-59-20-86(161-44-137-92-101(161)143-110(125)146-107(92)169)220-71(59)35-200-234(179,180)222-50-11-77(210-61(50)25-163)151-7-4-73(118)139-112(151)171;1-11-28(3,4)22-16-13-18-24-30(7,8)26-20-15-21-27-31(9,10)25-19-14-17-23-29(5,6)12-2/h2*4-9,22-24,37-45,49-72,76-87,163-164H,10-21,25-36,118-126H2,1-3H3,(H,145,168)(H,146,169)(H,147,170)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,148,165,174)(H,149,166,175)(H,150,167,176);11-27H2,1-10H3/t2*49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+;/m00./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[N](CCCCC[N](CCCCC[N](CCCCC[N](CC)(C)C)(C)C)(C)C)(C)C.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)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)n1cc(C)c(=O)[nH]c1=O)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=[N]=C2C1=[N]=[CH]=[N]=C2N)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[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)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)n1cc(C)c(=O)[nH]c1=O)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=[N]=C2C1=[N]=[CH]=[N]=C2N)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 | 855 |
Net Charge | -18 |
Forcefield | multiple |
Molecule ID | 570768 |
Visibility | Public |
Molecule Tags |
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