Molecule Type | heteromolecule |
Residue Name (RNME) | MAMV |
Formula | C74H20O8 |
IUPAC InChI Key | FCEXWZGTTNOHML-IWCMQYRXSA-N |
IUPAC InChI | InChI=1S/C74H76O8/c1-5-79-65(75)73(66(76)80-6-2)69-57-41-29-17-9-10-14-11-15-23-31(19(11)17)43(41)59(69)49-37(23)28-36-26(15)34-22(14)30-18(10)20-12-13(9)21(29)33-25-16(12)24-32(20)44-42(30)58-46(34)48(36)62-54-39(28)51(49)63-55-53-40-27(35(25)47(45(33)57)61(53)71(63,69)73)38(24)50-52(40)64(56(54)55)72(62)70(58,60(44)50)74(72,67(77)81-7-3)68(78)82-8-4/h9-64H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,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-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+,69-,70-,71+,72+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41[C@H]1[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]7[C@@H]3[C@H]3[C@H]8[C@@H]2[C@H]2[C@@H]1[C@@H]1[C@@H]9[C@H]2[C@@H]2[C@H]8[C@@H]8[C@@H]%10[C@H]3[C@@H]3[C@H]7[C@@H]7[C@H]4[C@@H]4[C@H]6[C@@H]6[C@@H]%11[C@H]5[C@H]1[C@H]1[C@@H]%11[C@H]5[C@H]%11[C@@H]6[C@@H]4[C@H]4[C@@H]7[C@H]6[C@@H]3[C@@H]%10[C@H]3[C@]7%10[C@@]8([C@@H]2[C@H]2[C@@H]9[C@@H]1[C@@H]1[C@H]2[C@H]%10[C@@H]2[C@H]3[C@H]6[C@H]4[C@H]%11[C@@H]2[C@H]51)C7(C(=O)OCC)C(=O)OCC |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341299 |
Visibility | Public |
Molecule Tags |
Generating ...
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 0:18:02 (hh:mm:ss) |
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