C100 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YK72
FormulaC100
IUPAC InChI Key
GOYSRZPRVMYIHP-UGZIRQQDSA-N
IUPAC InChI
InChI=1S/C100H80/c1-2-22-24-7-9-29-35-17-18-40-38-16-15-32-26-5-3(23-21(1)61-62(22)82-64(24)67(29)85-74(35)77(40)87-73(38)70(32)83-65(26)63(23)81(61)91-92(82)94(85)95(87)93(83)91)43-41(1)44-4-6-27-31-11-12-33-37-19-20-39-36-14-13-34-30-10-8(45(44)42(2)46(7)48(10)51(13)52(9)55(17)56(14)59(20)60(18)58(16)57(19)54(12)53(15)50(5)49(11)47(6)43)28-25(4)66-68(27)86-72(31)75(33)89-79(37)80(39)90-78(36)76(34)88-71(30)69(28)84(66)96-97(86)99(89)100(90)98(88)96/h1-40,61-100H/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-,61-,62+,63+,64-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81+,82-,83+,84+,85-,86-,87+,88+,89-,90+,91-,92+,93-,94+,95-,96-,97+,98-,99+,100-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[C@@H]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]2[C@@H]2[C@@H]7[C@@H]8[C@H]1[C@@H]1[C@@H]9[C@H]3[C@@H]3[C@@H]%10[C@H]4[C@@H]4[C@@H]%11[C@H]5[C@@H]5[C@@H]%12[C@H]6[C@@H]6[C@H]2[C@@H]2[C@H]7[C@@H]7[C@@H]%13[C@H]8[C@@H]8[C@H]1[C@@H]1[C@@H]%14[C@H]9[C@@H]9[C@H]3[C@@H]3[C@H]%10[C@@H]%10[C@H]4[C@@H]4[C@@H]%15[C@H]%11[C@@H]%11[C@H]5[C@@H]5[C@@H]%16[C@H]%12[C@H]6[C@@H]6[C@H]2[C@@H]2[C@H]7[C@@H]7[C@H]%13[C@@H]%12[C@H]8[C@@H]8[C@H]1[C@@H]1[C@@H]%13[C@H]%14[C@H]9[C@@H]9[C@H]3[C@@H]3[C@H]%10[C@H]4[C@@H]4[C@@H]%10[C@H]%15[C@@H]%14[C@H]%11[C@@H]%11[C@H]5[C@@H]5[C@H]%16[C@H]6[C@H]2[C@@H]2[C@H]7[C@@H]6[C@H]%12[C@@H]7[C@H]8[C@@H]8[C@H]1[C@@H]1[C@H]%13[C@H]9[C@H]3[C@H]4[C@@H]1[C@H]%10[C@@H]8[C@H]%14[C@@H]7[C@H]%11[C@@H]6[C@H]52
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID299215
Visibility Public
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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:07:21 (hh:mm:ss)

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