Molecule Type | heteromolecule |
Residue Name (RNME) | AEAV |
Formula | C75O20 |
IUPAC InChI Key | GWGCZGDSWKUUHF-MIWVJRHHSA-N |
IUPAC InChI | InChI=1S/C75H10O20/c76-51(77)71(52(78)79)61-31-7-3-1-2-5-9(7)33(61)17-21-41-25-26-42-22-18-34-10(6(2)14-13(5)37(17)65(41)66(42,38(14)18)74(65,57(88)89)58(90)91)8-4(1)12-11(3)35-15(31)19-39-23-24-40-20-16(36(12)64(40)63(35,39)73(64,55(84)85)56(86)87)32(8)62(34)68(72(62,53(80)81)54(82)83)44(20)28-30(46(22)68)50(26)70-49(25)29-27(43(19)67(61,71)45(21)29)47(23)69(70,48(24)28)75(70,59(92)93)60(94)95/h(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t61-,62+,63-,64+,65+,66-,67+,68-,69+,70- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5[C@@]5%10c6c6c3[C@]3%11[C@]%12(c7c7c2[C@@]2%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)O)C(=O)O)c5c6c%11c6c%10c%12c7c7[C@]2(C%13(C(=O)O)C(=O)O)c2c8c%14c8c1c1c9c5c6c5c%10c7c2c8c15)C4(C(=O)O)C(=O)O)C3(C(=O)O)C(=O)O |
Number of atoms | 95 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 335513 |
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 | 0:11:19 (hh:mm:ss) |
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