Molecule Type | heteromolecule |
Residue Name (RNME) | 1FW2 |
Formula | C69O12 |
IUPAC InChI Key | REBFNSXLKVXRSF-RGOLIDKGSA-N |
IUPAC InChI | InChI=1S/C69H6O12/c70-55(71)67(56(72)73)61-43-25-16-7-1-4-2-6-3-5(1)11-17-8(3)15-21-12(6)18-9(2)14-20(10(4)16)29(43)35-23(14)33-27(18)45-30(21)36-24(15)32-26(17)44-28-19(11)13(7)22-31(25)46(61)37-40-52-41-38(47(32)62(44)64(52,49(37)34(22)28)68(62,57(74)75)58(76)77)51(36)66-54(41)42-39(50(35)65(61,67)53(40)42)48(33)63(45,66)69(66,59(78)79)60(80)81/h(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t61-,62-,63-,64+,65+,66+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C@@]23[C@@]41c1c5c6c2c2c7c3c3c8c4c4c1c1c9c5[C@]5%10c6c6c2c2c%11c7c7c3c3c8c8c4[C@]4%12[C@@]1(c1c9c9[C@]%10(C5(C(=O)O)C(=O)O)c5c6c2c2c6c%11c7c7c3c3c8c%12c8c1c1c9c5c2c2c6c7c3c8c12)C4(C(=O)O)C(=O)O |
Number of atoms | 81 |
Net Charge | -6 |
Forcefield | multiple |
Molecule ID | 335364 |
ChemSpider ID | 23142806 |
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 | 0:19:05 (hh:mm:ss) |
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