CompChem-Database: details for selected entry

ChEBI192195_s0_p7 (105845)

FormulaC77H144O17P2
MW1403.92
InChIKeyRTICXKIIOLYPAR-DFDNKEHTNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms242
Number_Heavy_Atoms96
Number_Rings0
Number_Bonds241
Rotat_Bonds80
Unbranched_Chain20
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors1
OpenEye_HB_Acceptors9
Lipinski_HB_Donors1
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.3
logP22.1298
PSA256.57
MR401.597
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1203.85637
PM7_Total_Energy_ev-16788.20668
PM7_Electronic_Energy_ev-324328.48716
PM7_Dipole_Debye23.30486
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.51
PM7_LUMO_Energy_ev3.563
PM7_COSMO_Area_square_ang1214.9
PM7_COSMO_Volue_cubic_ang2041.38
PM7_Electron_Affinity_ev-3.563
PM7_Ionization_Energy_ev3.51
PM7_Energy_Gap_ev7.073
PM7_Global_Hardness_ev3.5365
PM7_Global_Softness_ev0.28276544606249115
PM7_Chemical_Potential_ev0.0265
PM7_Electronigativity_ev-0.0265
PM7_Back_Donation_Energy_ev-0.884125
PM7_Electrophilicity_ev0.0000992860172486922
OPENEYE_Name[(2~{R})-2-hydroxy-3-[[(2~{R})-3-(11-methyldodecanoyloxy)-2-(22-methyltricosanoyloxy)propoxy]-oxido-phosphoryl]oxy-propyl] [(2~{R})-3-(11-methyldodecanoyloxy)-2-[(9~{Z},11~{Z})-octadeca-9,11-dienoyl]oxy-propyl] phosphate
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)/p-2/fC77H144O17P2/q-2
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:m/E:m/rA:240cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-O-OOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.2679,-10.6603,0;-19.1244,-.6603,0;-5.5,-7.7942,0;-18.8923,-3.5263,0;2.5,6.0622,0;2.8923,-16.5263,0;4.2583,-16.1602,0;-10.9641,5.2058,0;-9.5981,4.8397,0;-34.6507,-4.8205,0;-35.0167,-3.4545,0;0,1.7321,0;-2,-1.7321,0;-4.4019,-11.1603,0;-18.2583,-.1603,0;-5,-6.9282,0;-19.3923,-4.3923,0;2,5.1962,0;.5,2.5981,0;-2.5,-2.5981,0;-3.5359,-11.6603,0;-17.3923,.3397,0;-4.5,-6.0622,0;-19.8923,-5.2583,0;1.5,4.3301,0;1,3.4641,0;-3,-3.4641,0;-2.6699,-12.1603,0;-16.5263,.8397,0;-4,-5.1962,0;-20.3923,-6.1244,0;-3.5,-4.3301,0;-1.8038,-12.6603,0;-15.6603,1.3397,0;-20.8923,-6.9904,0;-.9378,-13.1603,0;-14.7942,1.8397,0;-21.3923,-7.8564,0;-21.8923,-8.7224,0;-22.3923,-9.5885,0;-22.8923,-10.4545,0;-23.7583,-9.9545,0;-24.6244,-9.4545,0;-25.4904,-8.9545,0;-26.3564,-8.4545,0;-27.2224,-7.9545,0;-28.0885,-7.4545,0;-28.9545,-6.9545,0;-29.8205,-6.4545,0;-.0718,-13.6603,0;-13.9282,2.3397,0;-30.6865,-5.9545,0;.7942,-14.1603,0;-13.0622,2.8397,0;-31.5526,-5.4545,0;1.6603,-14.6603,0;-12.1962,3.3397,0;-32.4186,-4.9545,0;2.5263,-15.1602,0;-11.3301,3.8397,0;-33.2846,-4.4545,0;-6.134,-9.1603,0;-18.2583,-2.1603,0;-7.866,-8.1603,0;-16.5263,-3.1603,0;-11.3301,-6.1603,0;-13.0622,-5.1603,0;3.3923,-15.6602,0;-10.4641,4.3397,0;-34.1507,-3.9545,0;-7,-8.6603,0;-17.3923,-2.6603,0;-12.1962,-5.6603,0;-6.134,-11.1603,0;-19.9904,-.1603,0;-5,-8.6603,0;-19.3923,-2.6603,0;-10.0981,-8.0263,0;-14.2942,-3.2942,0;-11.6962,-4.7942,0;-9.0981,-6.2942,0;-15.2942,-5.0263,0;-5.2679,-9.6603,0;-19.1244,-1.6603,0;-6.5,-7.7942,0;-17.8923,-3.5263,0;-8.732,-7.6603,0;-15.6603,-3.6603,0;-10.4641,-6.6603,0;-13.9282,-4.6603,0;-9.5981,-7.1603,0;-14.7942,-4.1603,0;.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;-11.3971,4.9558,0;-10.5311,5.4558,0;-11.2141,5.6388,0;-9.8481,5.2728,0;-9.3481,4.4067,0;-9.1651,5.0897,0;-34.2176,-5.0705,0;-35.0837,-4.5705,0;-34.9007,-5.2535,0;-35.2667,-3.8875,0;-34.7667,-3.0215,0;-35.4497,-3.2045,0;-.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;-18.5083,.2728,0;-18.0083,-.5933,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-19.8253,-4.1423,0;-18.9593,-4.6423,0;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;-17.6423,.7728,0;-17.1423,-.0933,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-20.3253,-5.0083,0;-19.4593,-5.5083,0;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;-16.7763,1.2728,0;-16.2763,.4067,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-20.8253,-5.8744,0;-19.9593,-6.3744,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.0538,-13.0933,0;-1.5538,-12.2272,0;-15.9103,1.7728,0;-15.4103,.9067,0;-21.3253,-6.7404,0;-20.4593,-7.2404,0;-1.1878,-13.5933,0;-.6878,-12.7272,0;-15.0442,2.2728,0;-14.5442,1.4067,0;-21.8253,-7.6064,0;-20.9593,-8.1064,0;-22.3253,-8.4724,0;-21.4593,-8.9724,0;-22.8253,-9.3385,0;-21.9593,-9.8385,0;-23.1423,-10.8875,0;-22.4593,-10.7045,0;-23.5083,-9.5215,0;-24.0083,-10.3875,0;-24.3744,-9.0215,0;-24.8744,-9.8875,0;-25.2404,-8.5215,0;-25.7404,-9.3875,0;-26.1064,-8.0215,0;-26.6064,-8.8875,0;-26.9724,-7.5215,0;-27.4724,-8.3875,0;-27.8385,-7.0215,0;-28.3385,-7.8875,0;-29.2045,-7.3875,0;-28.7045,-6.5215,0;-30.0705,-6.8875,0;-29.5705,-6.0215,0;-.3218,-14.0933,0;.1782,-13.2272,0;-14.1782,2.7728,0;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DuplicatesChEBI192195_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192195_s0_p7.sdf