Molecule Type | heteromolecule |
Residue Name (RNME) | F1WS |
Formula | C69H6O12Na |
IUPAC InChI Key | ZTOJMFZHRLJSQO-WUKGBGLDSA-H |
IUPAC InChI | InChI=1S/C69H60O12.6Na/c70-55(71)67(56(72)73)61-43-23-13-9-1-5-3-11-7(1)27-35-37-29(11)49-33-17(3)31(47(61)19(5)23)39-41(33)54-38-30-12-4-6-2-8(12)28-36(38)52(39)64(61,67)46(28)22-10(2)14-16(26(22)43)15(13)25-21(9)45(27)63-51(35)40-32(48-20(6)24(14)44(25)62(48,63)68(63,57(74)75)58(76)77)18(4)34-42(40)53(37)65(49)66(54,50(30)34)69(65,59(78)79)60(80)81;;;;;;/h1-54H,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81);;;;;;/q;6*+1/p-6/t1-,2-,3+,4+,5+,6+,7-,8-,9+,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+,61-,62-,63+,64+,65-,66-;;;;;;/m1....../s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [Na]OC(=O)C1(C(=O)O[Na])[C@]23[C@@H]4[C@@H]5[C@H]6[C@@H]7[C@@H]8[C@@H]9[C@H]([C@@H]26)[C@H]2[C@@H]6[C@H]%10[C@@H]%11[C@@H]%12[C@@H]%13[C@H]%10[C@@H]%10[C@H]2[C@]13[C@H]1[C@@H]%10[C@H]2[C@@H]%13[C@H]3[C@H]%10[C@@H]%12[C@@]%12%13C(C(=O)O[Na])(C(=O)O[Na])[C@]%14%12[C@@H]%11[C@@H]([C@H]96)[C@H]6[C@@H]8[C@@H]8[C@@H]9[C@H]([C@@H]%146)[C@@H]6[C@H]%13[C@H]%10[C@@H]%10[C@@H]%11[C@H]3[C@H]2[C@@H]2[C@H]1[C@H]4[C@H]1[C@@H]2[C@@H]%11[C@]23C(C(=O)O[Na])(C(=O)O[Na])[C@]42[C@@H]([C@H]9[C@H]6[C@H]%103)[C@@H]([C@H]78)[C@@H]5[C@@H]14 |
Number of atoms | 87 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329226 |
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 | 0:09:39 (hh:mm:ss) |
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