Molecule Type | heteromolecule |
Residue Name (RNME) | VE6X |
Formula | C90H122O60 |
IUPAC InChI Key | NAWSRGJJQNVLEQ-CRAIMWKDSA-N |
IUPAC InChI | InChI=1S/C90H122O60/c1-32(62(93)94)4-34(64(97)98)6-36(66(101)102)8-38(68(105)106)10-40(70(109)110)12-42(72(113)114)14-44(74(117)118)16-46(76(121)122)18-48(78(125)126)20-50(80(129)130)22-52(82(133)134)24-54(84(137)138)26-56(86(141)142)28-58(88(145)146)30-60(90(149)150)31-59(89(147)148)29-57(87(143)144)27-55(85(139)140)25-53(83(135)136)23-51(81(131)132)21-49(79(127)128)19-47(77(123)124)17-45(75(119)120)15-43(73(115)116)13-41(71(111)112)11-39(69(107)108)9-37(67(103)104)7-35(65(99)100)5-33(63(95)96)2-3-61(91)92/h32-60H,2-31H2,1H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)/t32-,33+,34-,35+,36-,37+,38-,39+,40-,41+,42-,43+,44-,45+,46-,47+,48-,49+,50-,51+,52-,53+,54-,55+,56-,57+,58-,59+,60-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C |
Number of atoms | 272 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274499 |
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 | 4:37:14 (hh:mm:ss) |
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