Molecule Type | heteromolecule |
Residue Name (RNME) | JMPB |
Formula | C58H26O27 |
IUPAC InChI Key | NCWKZPOUIFXDQI-CEZIVJEXSA-N |
IUPAC InChI | InChI=1S/C58H28O27/c59-24-9-2-1-8-5-7-6-10(35(67)68)17-28(63)19-16(37(71)72)27(62)22-34(66)40-4-3-11-25(60)15-18-13-12(14(26(15)61)36(69)70)33(65)43-23(38(73)74)29(64)21(24)50-47(43,80-43)20(13)32-53-49(18)46(11,82-49)56(40,78-40)55(77)48(22)44(19,81-48)39-41(17,75)30(7)51-42(8,79-51)31(9)52(50,83-50)54(32)57(51,84-54)45(39,76)58(53,55)85-53/h1-6,19-20,28,30,32-33,39,59-66,75-77H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t19-,20?,28-,30+,32-,33?,39+,40-,41-,42+,43-,44-,45+,46-,47+,48-,49+,50+,51+,52+,53-,54+,55-,56+,57-,58-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1=C(O)C2=C(O)[C@@]34C=CC5=C(O)c6c7[C@]89[C@]5([C@@]4([C@@]4([C@@]52[C@]2([C@H]1[C@H](O)C1=C(C=C%10[C@H]%11[C@]1([C@@H]2[C@]1([C@@]24O[C@]82[C@@H]2[C@]48[C@@]1([C@@]1%11O[C@@]%111C(=C%10)C=CC1=C%11[C@]%108O[C@]8%10[C@@]%10%11[C@@H]2c7c(c(c6O)C(=O)O)[C@@H]([C@]%11(O%10)C(=C(C8=C1O)O)C(=O)O)O)O4)O)O)C(=O)O)O5)O)O3)O9 |
Number of atoms | 111 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 880089 |
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 | 1:50:01 (hh:mm:ss) |
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