Molecule Type | heteromolecule |
Residue Name (RNME) | ZI7S |
Formula | C107H24O22 |
IUPAC InChI Key | CBTVFOCLEQLINK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C107H24O22/c108-97(109)22-3-14-4-27-40(104(122)123)33-10-23(98(110)111)18-6-28-38(102(118)119)15-1-2-16-39(103(120)121)29-7-19-24(99(112)113)11-35-42(106(126)127)32-9-21-26(101(116)117)13-36-43(107(128)129)31-8-20-25(100(114)115)12-34-41(105(124)125)30-5-17(22)46-37(14)61-55(27)69-51(33)47(18)65-56(28)62-44(15)45(16)63-57(29)66-48(19)53(35)71-60(32)68-50(21)54(36)72-59(31)67-49(20)52(34)70-58(30)64(46)76-73(61)85-81(69)77(65)86-74(62)75(63)87-78(66)83(71)90-80(68)84(72)89-79(67)82(70)88(76)94-91(85)92(86)93(87)95(90)96(89)94/h1-13H,(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)c1c2cc3cc(C(=O)O)c4c5c3c3c2c2c6c1cc(C(=O)O)c1c6c6c7c2c2c3c3c5c5c(c4)c(C(=O)O)c4c8c5c5c3c3c2c2c7c7c9c6c(c1)c(C(=O)O)c1c9c6c9c7c7c2c2c3c3c5c5c8c(c(c4)C(=O)O)cc4c5c5c3c3c2c2c7c7c9c(c(c6cc1)C(=O)O)cc1c7c6c2c2c3c3c5c(c4C(=O)O)cc(c3cc2c(c6cc1C(=O)O)C(=O)O)C(=O)O |
Number of atoms | 153 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613191 |
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 | 1:21:04 (hh:mm:ss) |
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