CompChem-Database: details for selected entry

ChEBI186591_s0 (101107)

FormulaC79H150O17P2
MW1433.99
InChIKeyUCOZIOPDYXJADS-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms248
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds247
Rotat_Bonds85
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP26.52
logP23.3423
PSA256.57
MR411.211
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1179.76816
PM7_Total_Energy_ev-17112.98792
PM7_Electronic_Energy_ev-335013.82655
PM7_Dipole_Debye3.61552
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.221
PM7_LUMO_Energy_ev-0.674
PM7_COSMO_Area_square_ang1188.98
PM7_COSMO_Volue_cubic_ang2020.57
PM7_Electron_Affinity_ev0.674
PM7_Ionization_Energy_ev9.221
PM7_Energy_Gap_ev8.547
PM7_Global_Hardness_ev4.2735
PM7_Global_Softness_ev0.234000234000234
PM7_Chemical_Potential_ev-4.9475
PM7_Electronigativity_ev4.9475
PM7_Back_Donation_Energy_ev-1.068375
PM7_Electrophilicity_ev2.8639003451503453
OPENEYE_Name[(2~{R})-3-[[(2~{R})-3-[[(2~{R})-2-hexadecanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O
InChI1/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h33,35-36,38,73-75,80H,5-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h33,35-36,38,73-75,80H,5-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b36-33-,38-35-/t73-,74-,75-/m1/s1
AuxInfo1/1/N:9,12,10,11,21,24,22,23,33,36,34,35,45,48,46,47,51,56,52,55,39,60,40,59,27,64,28,63,15,68,16,67,3,70,4,1,69,2,66,13,65,14,25,61,62,26,37,57,58,38,49,53,54,50,41,42,44,43,29,30,32,31,17,18,20,19,75,76,71,72,73,74,79,77,78,5,6,8,7,86,80,81,83,82,84,87,85,88,89,90,95,96,93,94,92,91,97,98/E:(85,86)(87,88)/F:9,12,10,11,21,24,22,23,33,36,34,35,45,48,46,47,51,56,52,55,39,60,40,59,27,64,28,63,15,68,16,67,3,70,4,1,69,2,66,13,65,14,25,61,62,26,37,57,58,38,49,53,54,50,41,42,44,43,29,30,32,31,17,18,20,19,75,76,71,72,73,74,79,77,78,5,6,8,7,86,80,81,83,82,87,84,88,85,89,90,95,96,93,94,92,91,97,98/rA:248cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s41;s38s43;s39s45;s40s46;s42;s44;s47;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63s66;s64;s65;s68s69;;;;;;;s71s73;s72s74;s75s76;d5;d6;d7;d8;;;s79;;;s5s71;s6s72;s7s78;s8s77;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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:;3.9904,22.3564,0;-.5,-.866,0;4.8564,21.8564,0;-4,6.9282,0;-5.8038,18.5885,0;-2.9378,18.3564,0;-6.866,7.1603,0;-8.5,-.866,0;4.8564,13.8564,0;-19.8564,-.3397,0;-14.3038,33.3109,0;-.5,.866,0;3.1244,21.8564,0;-1.5,-.866,0;4.8564,20.8564,0;-3.5,6.0622,0;-6.3038,19.4545,0;-2.0718,18.8564,0;-7.732,6.6603,0;-7.5,-.866,0;4.8564,14.8564,0;-18.9904,.1603,0;-13.8038,32.4449,0;-1,1.7321,0;2.2583,21.3564,0;-2.5,-.866,0;4.8564,19.8564,0;-3,5.1962,0;-6.8038,20.3205,0;-1.2058,19.3564,0;-8.5981,6.1603,0;-6.5,-.866,0;4.8564,15.8564,0;-18.1244,.6603,0;-13.3038,31.5788,0;-1.5,2.5981,0;1.3923,20.8564,0;-3.5,-.866,0;4.8564,18.8564,0;-2.5,4.3301,0;-7.3038,21.1865,0;-.3397,19.8564,0;-9.4641,5.6603,0;-5.5,-.866,0;4.8564,16.8564,0;-17.2583,1.1603,0;-12.8038,30.7128,0;-2,3.4641,0;.5263,20.3564,0;-4.5,-.866,0;4.8564,17.8564,0;-7.8038,22.0526,0;-10.3301,5.1603,0;-16.3923,1.6603,0;-12.3038,29.8468,0;-8.3038,22.9186,0;-11.1962,4.6603,0;-15.5263,2.1603,0;-11.8038,28.9808,0;-8.8038,23.7846,0;-12.0622,4.1603,0;-14.6603,2.6603,0;-11.3038,28.1147,0;-9.3038,24.6506,0;-12.9282,3.6603,0;-13.7942,3.1603,0;-10.8038,27.2487,0;-9.8038,25.5167,0;-10.3038,26.3827,0;-5.5,7.7942,0;-4.3038,17.7224,0;-6.5,9.5263,0;-3.3038,15.9904,0;-5.7679,12.2583,0;-4.0359,13.2583,0;-6,8.6603,0;-3.8038,16.8564,0;-4.9019,12.7583,0;-3.5,7.7942,0;-6.3038,17.7224,0;-3.8038,18.8564,0;-6,6.6603,0;-8.366,10.7583,0;-1.4378,14.7583,0;-5.4019,13.6244,0;-8,12.1244,0;-1.8038,13.3923,0;-5,6.9282,0;-4.8038,18.5885,0;-2.9378,17.3564,0;-6.866,8.1603,0;-7,10.3923,0;-2.8038,15.1244,0;-6.634,11.7583,0;-3.1699,13.7583,0;-7.5,11.2583,0;-2.3038,14.2583,0;.5,0,0;3.9904,22.8564,0;-.25,-1.299,0;5.2894,22.1064,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;4.3564,13.8564,0;5.3564,13.8564,0;4.8564,13.3564,0;-20.1064,.0933,0;-19.6064,-.7727,0;-20.2894,-.5897,0;-14.7368,33.0609,0;-13.8708,33.5609,0;-14.5538,33.7439,0;-.933,.616,0;-.067,1.116,0;3.3744,21.4234,0;2.8744,22.2894,0;-1.5,-.366,0;-1.5,-1.366,0;4.3564,20.8564,0;5.3564,20.8564,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.7369,19.2045,0;-5.8708,19.7045,0;-2.3218,19.2894,0;-1.8218,18.4234,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;5.3564,14.8564,0;4.3564,14.8564,0;-18.7404,-.2728,0;-19.2404,.5933,0;-13.3708,32.6949,0;-14.2368,32.1949,0;-1.433,1.4821,0;-.567,1.9821,0;2.5083,20.9234,0;2.0083,21.7894,0;-2.5,-1.366,0;-2.5,-.366,0;4.3564,19.8564,0;5.3564,19.8564,0;-2.567,5.4462,0;-3.433,4.9462,0;-7.2369,20.0705,0;-6.3708,20.5705,0;-1.4558,19.7894,0;-.9558,18.9234,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;5.3564,15.8564,0;4.3564,15.8564,0;-17.8744,.2272,0;-18.3744,1.0933,0;-12.8708,31.8288,0;-13.7368,31.3288,0;-1.933,2.3481,0;-1.067,2.8481,0;1.6423,20.4234,0;1.1423,21.2894,0;-3.5,-1.366,0;-3.5,-.366,0;4.3564,18.8564,0;5.3564,18.8564,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.7369,20.9365,0;-6.8708,21.4365,0;-.5897,20.2894,0;-.0897,19.4234,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;5.3564,16.8564,0;4.3564,16.8564,0;-17.0083,.7272,0;-17.5083,1.5933,0;-12.3708,30.9628,0;-13.2368,30.4628,0;-2.433,3.2141,0;-1.567,3.7141,0;.7763,19.9234,0;.2763,20.7894,0;-4.5,-1.366,0;-4.5,-.366,0;4.3564,17.8564,0;5.3564,17.8564,0;-8.2369,21.8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DuplicatesChEBI186591_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186591_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186591_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186591_s0.sdf