CompChem-Database: details for selected entry

ChEBI192195_s0_p0 (105844)

FormulaC77H146O17P2
MW1405.94
InChIKeyRTICXKIIOLYPAR-LAJYSWHRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms242
Number_Heavy_Atoms96
Number_Rings0
Number_Bonds241
Rotat_Bonds80
Unbranched_Chain20
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP25.62
logP22.1298
PSA256.57
MR401.597
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1162.35671
PM7_Total_Energy_ev-16812.76419
PM7_Electronic_Energy_ev-328892.33927
PM7_Dipole_Debye6.25387
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.015
PM7_LUMO_Energy_ev-0.545
PM7_COSMO_Area_square_ang1181.21
PM7_COSMO_Volue_cubic_ang2025.49
PM7_Electron_Affinity_ev0.545
PM7_Ionization_Energy_ev9.015
PM7_Energy_Gap_ev8.47
PM7_Global_Hardness_ev4.235
PM7_Global_Softness_ev0.2361275088547816
PM7_Chemical_Potential_ev-4.78
PM7_Electronigativity_ev4.78
PM7_Back_Donation_Energy_ev-1.05875
PM7_Electrophilicity_ev2.6975678866587955
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R})-3-(11-methyldodecanoyloxy)-2-[(9~{Z},11~{Z})-octadeca-9,11-dienoyl]oxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxymethyl]-2-(11-methyldodecanoyloxy)ethyl] 22-methyltricosanoate
SMILESC(=CCCCCCC)C=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
Canonical_SMILESCCCCCC/C=CC=C/CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C)O)O)O)COC(=O)CCCCCCCCCC(C)C
InChI1/C77H146O17P2/c1-8-9-10-11-12-13-14-15-20-24-27-30-37-46-53-60-76(81)93-72(64-87-74(79)58-51-44-39-32-35-42-49-56-69(4)5)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-33-36-43-50-57-70(6)7)94-77(82)61-54-47-38-31-28-25-22-19-17-16-18-21-23-26-29-34-41-48-55-68(2)3/h13-15,20,68-73,78H,8-12,16-19,21-67H2,1-7H3,(H,83,84)(H,85,86)/f/h83,85H
InChI_3D1S/C77H146O17P2/c1-8-9-10-11-12-13-14-15-20-24-27-30-37-46-53-60-76(81)93-72(64-87-74(79)58-51-44-39-32-35-42-49-56-69(4)5)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-33-36-43-50-57-70(6)7)94-77(82)61-54-47-38-31-28-25-22-19-17-16-18-21-23-26-29-34-41-48-55-68(2)3/h13-15,20,68-73,78H,8-12,16-19,21-67H2,1-7H3,(H,83,84)(H,85,86)/b14-13-,20-15-/t71-,72+,73+/m0/s1
AuxInfo1/1/N:9,14,15,10,11,12,13,22,29,30,23,16,3,1,2,48,47,49,46,4,50,45,51,17,44,52,24,43,53,31,42,40,41,56,54,55,36,39,37,38,59,57,58,32,33,34,35,62,60,61,25,26,27,28,65,63,64,18,19,20,21,70,71,66,67,68,69,74,72,73,77,75,76,5,6,7,8,84,78,79,80,81,82,85,83,86,87,88,93,94,91,92,89,90,95,96/E:(2,3)(4,5)(6,7)(83,84)(85,86)/F:9,14,15,10,11,12,13,22,29,30,23,16,3,1,2,48,47,49,46,4,50,45,51,17,44,52,24,43,53,31,42,40,41,56,54,55,36,39,37,38,59,57,58,32,33,34,35,62,60,61,25,26,27,28,65,63,64,18,19,20,21,70,71,66,67,68,69,74,72,73,77,75,76,5,6,7,8,84,78,79,80,81,85,82,86,83,87,88,93,94,91,92,89,90,95,96/E:(2,3)(4,5)(6,7)/rA:242cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;;;;;;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s21;s22;s23s29;s24;s25;s26;s27;s28;s31s34;s32;s33;s35;s37;s38;s39;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s40;s41;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;;;;;;;s10s11s63;s12s13s64;s14s15s65;s66s68;s67s69;s70s71;d5;d6;d7;d8;;;s77;;;s5s66;s6s67;s7s75;s8s76;s68;s69;s70;s71;d82s85s91s93;d83s86s92s94;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s73;s74;s75;s76;s77;s84;s85;s86;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.2679,-10.6603,0;-16.9282,-8.8564,0;-5.5,-7.7942,0;-16.6961,-11.7224,0;2.5,6.0622,0;2.8923,-16.5263,0;4.2583,-16.1602,0;-25.0885,-2.9904,0;-26.4545,-3.3564,0;-28.0621,-29.409,0;-27.6961,-30.775,0;0,1.7321,0;-2,-1.7321,0;-4.4019,-11.1603,0;-17.7942,-8.3564,0;-5,-6.9282,0;-17.1961,-12.5885,0;2,5.1962,0;.5,2.5981,0;-2.5,-2.5981,0;-3.5359,-11.6603,0;-18.6602,-7.8564,0;-4.5,-6.0622,0;-17.6961,-13.4545,0;1.5,4.3301,0;1,3.4641,0;-3,-3.4641,0;-2.6699,-12.1603,0;-19.5263,-7.3564,0;-4,-5.1962,0;-18.1961,-14.3205,0;-3.5,-4.3301,0;-1.8038,-12.6603,0;-20.3923,-6.8564,0;-18.6961,-15.1865,0;-.9378,-13.1603,0;-21.2583,-6.3564,0;-19.1961,-16.0526,0;-19.6961,-16.9186,0;-20.1961,-17.7846,0;-20.6961,-18.6506,0;-21.1961,-19.5167,0;-21.6961,-20.3827,0;-22.1961,-21.2487,0;-22.6961,-22.1148,0;-23.1961,-22.9808,0;-23.6961,-23.8468,0;-24.1961,-24.7128,0;-24.6961,-25.5789,0;-.0718,-13.6603,0;-22.1244,-5.8564,0;-25.1961,-26.4449,0;.7942,-14.1603,0;-22.9904,-5.3564,0;-25.6961,-27.3109,0;1.6603,-14.6603,0;-23.8564,-4.8564,0;-26.1961,-28.1769,0;2.5263,-15.1602,0;-24.7224,-4.3564,0;-26.6961,-29.043,0;-6.134,-9.1603,0;-16.0622,-10.3564,0;-7.866,-8.1603,0;-14.3301,-11.3564,0;-10.5981,-8.8923,0;-11.5981,-10.6244,0;3.3923,-15.6602,0;-25.5885,-3.8564,0;-27.1961,-29.909,0;-7,-8.6603,0;-15.1961,-10.8564,0;-11.0981,-9.7583,0;-6.134,-11.1603,0;-16.0622,-8.3564,0;-5,-8.6603,0;-17.1961,-10.8564,0;-9.0981,-6.2942,0;-13.0981,-13.2224,0;-11.9641,-9.2583,0;-10.4641,-6.6603,0;-11.732,-12.8564,0;-5.2679,-9.6603,0;-16.9282,-9.8564,0;-6.5,-7.7942,0;-15.6961,-11.7224,0;-8.732,-7.6603,0;-13.4641,-11.8564,0;-10.0981,-8.0263,0;-12.0981,-11.4904,0;-9.5981,-7.1603,0;-12.5981,-12.3564,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;2.4593,-16.2763,0;3.3253,-16.7763,0;2.6423,-16.9593,0;4.0083,-16.5933,0;4.5083,-15.7272,0;4.6914,-16.4102,0;-24.6554,-3.2404,0;-25.5215,-2.7404,0;-24.8385,-2.5574,0;-26.2045,-2.9234,0;-26.7045,-3.7894,0;-26.8875,-3.1064,0;-27.8121,-28.976,0;-28.3121,-29.842,0;-28.4952,-29.159,0;-28.1291,-30.525,0;-27.2631,-31.025,0;-27.9461,-31.208,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-4.6519,-11.5933,0;-4.1519,-10.7272,0;-17.5442,-7.9234,0;-18.0442,-8.7894,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-17.6292,-12.3385,0;-16.7631,-12.8385,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.7859,-12.0933,0;-3.2859,-11.2272,0;-18.4102,-7.4234,0;-18.9102,-8.2894,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-18.1292,-13.2045,0;-17.2631,-13.7045,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.9199,-12.5933,0;-2.4199,-11.7272,0;-19.2763,-6.9234,0;-19.7763,-7.7894,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-18.6292,-14.0705,0;-17.7631,-14.5705,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.0538,-13.0933,0;-1.5538,-12.2272,0;-20.1423,-6.4234,0;-20.6423,-7.2894,0;-19.1292,-14.9365,0;-18.2631,-15.4365,0;-1.1878,-13.5933,0;-.6878,-12.7272,0;-21.0083,-5.9234,0;-21.5083,-6.7894,0;-19.6292,-15.8026,0;-18.7631,-16.3026,0;-20.1292,-16.6686,0;-19.2631,-17.1686,0;-20.6292,-17.5346,0;-19.7631,-18.0346,0;-21.1292,-18.400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DuplicatesChEBI192195_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p0.sdf