Molecule Type | heteromolecule |
Residue Name (RNME) | NA69 |
Formula | C81H30O12 |
IUPAC InChI Key | GDXPKZSPKWFXGP-NFINUULTSA-N |
IUPAC InChI | InChI=1S/C81H78O12/c1-7-88-67(82)79(68(83)89-8-2)73-55-37-28-19-13-16-14-18-15-17(13)23-30-21(15)27-33-24(18)29-20(14)25-31(22(16)28)40(55)46-35(25)44-38(29)56-42(33)48-36(27)45-39(30)57-41-32(23)26(19)34-43(37)58(73)49-52-64-53-50(61(46)76(64,73)79)59(44)74(56)78(80(74,69(84)90-9-3)70(85)91-10-4)63(48)51-54(66(53)78)65(52)77(62(49)47(34)41)75(57,60(45)51)81(77,71(86)92-11-5)72(87)93-12-6/h13-51,55-63H,7-12H2,1-6H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,55+,56+,57+,58-,59-,60-,61+,62+,63+,73+,74+,75+,76-,77-,78-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1[C@@]9%10c2c2c8[C@]8%11[C@@]%12(c3c3c7c7c4c4c6c6c%13c5c1c1c%13c5c%13c6c4c4c7c6c3c%12c3c7c8c2c2[C@]%10(C9(C(=O)OCC)C(=O)OCC)c1c1c2c7c2c3c6c4c%13c2c51)C%11(C(=O)OCC)C(=O)OCC |
Number of atoms | 123 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335509 |
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 | 0:29:01 (hh:mm:ss) |
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