Molecule Type | heteromolecule |
Residue Name (RNME) | O70V |
Formula | C151H304 |
IUPAC InChI Key | WLGWCEMFLHFRJC-OMIWRGNYSA-N |
IUPAC InChI | InChI=1S/C151H304/c1-102(2)53-104(5)55-106(7)57-108(9)59-110(11)61-112(13)63-114(15)65-116(17)67-118(19)69-120(21)71-122(23)73-124(25)75-126(27)77-128(29)79-130(31)81-132(33)83-134(35)85-136(37)87-138(39)89-140(41)91-142(43)93-144(45)95-146(47)97-148(49)99-150(51)101-151(52)100-149(50)98-147(48)96-145(46)94-143(44)92-141(42)90-139(40)88-137(38)86-135(36)84-133(34)82-131(32)80-129(30)78-127(28)76-125(26)74-123(24)72-121(22)70-119(20)68-117(18)66-115(16)64-113(14)62-111(12)60-109(10)58-107(8)56-105(6)54-103(3)4/h102-151H,53-101H2,1-52H3/t104-,105+,106-,107+,108-,109+,110-,111+,112-,113-,114-,115-,116-,117+,118-,119+,120-,121+,122-,123-,124+,125+,126-,127-,128+,129+,130-,131-,132-,133+,134-,135+,136-,137+,138+,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-,151+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CC(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](CC(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 455 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569358 |
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 | 12:00:15 (hh:mm:ss) |
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