CompChem-Database: details for selected entry

ChEBI180833_s0 (96615)

FormulaC79H152O17P2
MW1436.01
InChIKeyQPRAOEKWCRSHKJ-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms250
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds249
Rotat_Bonds86
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP27.58
logP23.5663
PSA256.57
MR411.685
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1212.42359
PM7_Total_Energy_ev-17140.66144
PM7_Electronic_Energy_ev-346854.77522
PM7_Dipole_Debye3.45254
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.508
PM7_LUMO_Energy_ev-0.659
PM7_COSMO_Area_square_ang1128.84
PM7_COSMO_Volue_cubic_ang2102.19
PM7_Electron_Affinity_ev0.659
PM7_Ionization_Energy_ev9.508
PM7_Energy_Gap_ev8.849
PM7_Global_Hardness_ev4.4245
PM7_Global_Softness_ev0.22601423889705052
PM7_Chemical_Potential_ev-5.0835
PM7_Electronigativity_ev5.0835
PM7_Back_Donation_Energy_ev-1.106125
PM7_Electrophilicity_ev2.920326844841225
OPENEYE_Name[(2~{R})-3-[[(2~{R})-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-11-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C79H152O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h26,30,73-75,80H,5-25,27-29,31-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H152O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h26,30,73-75,80H,5-25,27-29,31-72H2,1-4H3,(H,85,86)(H,87,88)/b30-26-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:9,7,10,8,19,17,20,18,29,27,30,28,38,31,39,37,46,21,47,45,53,11,54,52,59,1,60,58,65,2,66,64,69,12,70,67,22,68,61,62,32,63,55,56,40,57,49,50,48,51,41,42,43,44,33,34,35,36,23,24,25,26,13,14,15,16,75,76,71,72,73,74,79,77,78,3,4,5,6,86,80,81,82,83,84,87,85,88,89,90,95,96,93,94,91,92,97,98/E:(85,86)(87,88)/F:9,7,10,8,19,17,20,18,29,27,30,28,38,31,39,37,46,21,47,45,53,11,54,52,59,1,60,58,65,2,66,64,69,12,70,67,22,68,61,62,32,63,55,56,40,57,49,50,48,51,41,42,43,44,33,34,35,36,23,24,25,26,13,14,15,16,75,76,71,72,73,74,79,77,78,3,4,5,6,86,80,81,82,83,87,84,88,85,89,90,95,96,93,94,91,92,97,98/rA:250cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s27;s22;s23;s24;s25;s26;s28;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40s43;s41;s42;s44;s45;s46;s47;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58s61;s59;s60;s62;s63;s65s67;s66s68;;;;;;;s71s73;s72s74;s75s76;d3;d4;d5;d6;;;s79;;;s3s71;s4s72;s5s77;s6s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s78;s79;s86;s87;s88;/rC:;-.5,-.866,0;-12.866,-2.5,0;-17.134,8.5,0;-10.5,-.866,0;-19.5,6.866,0;-3,5.1962,0;-12.866,-17.5,0;-17.134,25.5,0;-36.5,6.866,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-17.134,9.5,0;-9.5,-.866,0;-20.5,6.866,0;-2.5,4.3301,0;-12.866,-16.5,0;-17.134,24.5,0;-35.5,6.866,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-17.134,10.5,0;-8.5,-.866,0;-21.5,6.866,0;-2,3.4641,0;-12.866,-15.5,0;-17.134,23.5,0;-34.5,6.866,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-17.134,11.5,0;-7.5,-.866,0;-22.5,6.866,0;-12.866,-14.5,0;-17.134,22.5,0;-33.5,6.866,0;-4.5,-.866,0;-12.866,-6.5,0;-17.134,12.5,0;-6.5,-.866,0;-23.5,6.866,0;-12.866,-13.5,0;-17.134,21.5,0;-32.5,6.866,0;-5.5,-.866,0;-12.866,-7.5,0;-17.134,13.5,0;-24.5,6.866,0;-12.866,-12.5,0;-17.134,20.5,0;-31.5,6.866,0;-12.866,-8.5,0;-17.134,14.5,0;-25.5,6.866,0;-12.866,-11.5,0;-17.134,19.5,0;-30.5,6.866,0;-12.866,-9.5,0;-17.134,15.5,0;-26.5,6.866,0;-12.866,-10.5,0;-17.134,18.5,0;-29.5,6.866,0;-17.134,16.5,0;-27.5,6.866,0;-17.134,17.5,0;-28.5,6.866,0;-12,-1,0;-18,7,0;-12,1,0;-18,5,0;-14,3,0;-16,3,0;-12,0,0;-18,6,0;-15,3,0;-13.732,-2,0;-16.2679,8,0;-11,-1.7321,0;-19,7.732,0;-11,3,0;-19,3,0;-15,4,0;-12,4,0;-18,2,0;-12,-2,0;-18,8,0;-11,0,0;-19,6,0;-12,2,0;-18,4,0;-13,3,0;-17,3,0;-12,3,0;-18,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-16.634,25.5,0;-17.634,25.5,0;-17.134,26,0;-36.5,7.366,0;-36.5,6.366,0;-37,6.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-16.634,9.5,0;-17.634,9.5,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,7.366,0;-20.5,6.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-16.5,0;-13.366,-16.5,0;-17.634,24.5,0;-16.634,24.5,0;-35.5,6.366,0;-35.5,7.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-16.634,10.5,0;-17.634,10.5,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,7.366,0;-21.5,6.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-15.5,0;-13.366,-15.5,0;-17.634,23.5,0;-16.634,23.5,0;-34.5,6.366,0;-34.5,7.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-16.634,11.5,0;-17.634,11.5,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,7.366,0;-22.5,6.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-17.634,22.5,0;-16.634,22.5,0;-33.5,6.366,0;-33.5,7.366,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-16.634,12.5,0;-17.634,12.5,0;-6.5,-1.366,0;-6.5,-.366,0;-23.5,7.366,0;-23.5,6.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-17.634,21.5,0;-16.634,21.5,0;-32.5,6.366,0;-32.5,7.366,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-16.634,13.5,0;-17.634,13.5,0;-24.5,7.366,0;-24.5,6.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-17.634,20.5,0;-16.634,20.5,0;-31.5,6.366,0;-31.5,7.366,0;-13.366,-8.5,0;-12.366,-8.5,0;-16.634,14.5,0;-17.634,14.5,0;-25.5,7.366,0;-25.5,6.366,0;-12.366,-11.5,0;-13.366,-11.5,0;-17.634,19.5,0;-16.634,19.5,0;-30.5,6.366,0;-30.5,7.366,0;-13.366,-9.5,0;-12.366,-9.5,0;-16.634,15.5,0;-17.634,15.5,0;-26.5,7.366,0;-26.5,6.366,0;-12.366,-10.5,0;-13.366,-10.5,0;-17.634,18.5,0;-16.634,18.5,0;-29.5,6.366,0;-29.5,7.366,0;-16.634,16.5,0;-17.634,16.5,0;-27.5,7.366,0;-27.5,6.366,0;-17.634,17.5,0;-16.634,17.5,0;-28.5,6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DuplicatesChEBI180833_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180833_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180833_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180833_s0.sdf