C151H304 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O70V
FormulaC151H304
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 atoms455
Net Charge0
Forcefieldmultiple
Molecule ID569358
Visibility Public
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Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time12:00:15 (hh:mm:ss)

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