CompChem-Database: details for selected entry

ChEBI186594_s0 (101110)

FormulaC81H152O17P2
MW1460.03
InChIKeyHTMDSBGLDRTFDV-GCOFYXTNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms252
Number_Heavy_Atoms100
Number_Rings0
Number_Bonds251
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
XLogP26.44
logP23.8985
PSA256.57
MR420.351
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1158.16262
PM7_Total_Energy_ev-17384.95106
PM7_Electronic_Energy_ev-341978.59858
PM7_Dipole_Debye7.0941
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.471
PM7_LUMO_Energy_ev-0.79
PM7_COSMO_Area_square_ang1224.15
PM7_COSMO_Volue_cubic_ang2127.73
PM7_Electron_Affinity_ev0.79
PM7_Ionization_Energy_ev9.471
PM7_Energy_Gap_ev8.681
PM7_Global_Hardness_ev4.3405
PM7_Global_Softness_ev0.23038820412394886
PM7_Chemical_Potential_ev-5.1305
PM7_Electronigativity_ev5.1305
PM7_Back_Donation_Energy_ev-1.085125
PM7_Electrophilicity_ev3.0321426390968784
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-3-[[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] octadecanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-35,37-39,75-77,82H,5-32,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/f/h87,89H
InChI_3D1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-35,37-39,75-77,82H,5-32,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-/t75-,76-,77-/m1/s1
AuxInfo1/1/N:11,12,13,14,25,26,27,28,39,40,41,42,53,54,55,56,60,61,62,64,46,47,48,66,32,33,34,68,18,19,20,70,4,5,6,72,1,2,3,71,15,16,17,69,29,30,31,67,43,44,45,65,57,58,59,63,49,50,51,52,35,36,37,38,21,22,23,24,77,78,73,74,75,76,81,79,80,7,8,9,10,88,82,83,84,85,86,89,87,90,91,92,97,98,95,96,93,94,99,100/E:(87,88)(89,90)/F:11,12,13,14,25,26,27,28,39,40,41,42,53,54,55,56,60,61,62,64,46,47,48,66,32,33,34,68,18,19,20,70,4,5,6,72,1,2,3,71,15,16,17,69,29,30,31,67,43,44,45,65,57,58,59,63,49,50,51,52,35,36,37,38,21,22,23,24,77,78,73,74,75,76,81,79,80,7,8,9,10,88,82,83,84,85,89,86,90,87,91,92,97,98,95,96,93,94,99,100/rA:252cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;;;;;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;s37;s38;s39;s40;s41;s42;s43s49;s44s50;s45s51;s46s53;s47s54;s48s55;s52;s56;s63;s64;s65;s66;s67;s68;s69;s70s71;;;;;;;s73s75;s74s76;s77s78;d7;d8;d9;d10;;;s81;;;s7s73;s8s74;s9s79;s10s80;s75;s76;s77;s78;d86s89s95s97;d87s90s96s98;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s77;s78;s78;s79;s80;s81;s88;s89;s90;/rC:;-9.8038,25.5167,0;-13.7942,3.1603,0;-.5,-.866,0;-9.3038,26.3827,0;-14.6603,3.6603,0;-4,6.9282,0;-5.8038,18.5885,0;-6.866,7.1603,0;-2.9378,18.3564,0;-8.5,-.866,0;-13.3038,33.3109,0;-14.6603,11.6603,0;11.7846,26.8564,0;-.5,.866,0;-9.3038,24.6506,0;-12.9282,3.6603,0;-1.5,-.866,0;-9.8038,27.2487,0;-14.6603,4.6603,0;-3.5,6.0622,0;-6.3038,19.4545,0;-7.732,6.6603,0;-2.0718,18.8564,0;-7.5,-.866,0;-12.8038,32.4449,0;-14.6603,10.6603,0;10.9186,26.3564,0;-1,1.7321,0;-8.8038,23.7846,0;-12.0622,4.1603,0;-2.5,-.866,0;-10.3038,28.1147,0;-14.6603,5.6603,0;-3,5.1962,0;-6.8038,20.3205,0;-8.5981,6.1603,0;-1.2058,19.3564,0;-6.5,-.866,0;-12.3038,31.5788,0;-14.6603,9.6603,0;10.0526,25.8564,0;-1.5,2.5981,0;-8.3038,22.9186,0;-11.1962,4.6603,0;-3.5,-.866,0;-10.8038,28.9808,0;-14.6603,6.6603,0;-2.5,4.3301,0;-7.3038,21.1865,0;-9.4641,5.6603,0;-.3397,19.8564,0;-5.5,-.866,0;-11.8038,30.7128,0;-14.6603,8.6603,0;9.1865,25.3564,0;-2,3.4641,0;-7.8038,22.0526,0;-10.3301,5.1603,0;-4.5,-.866,0;-11.3038,29.8468,0;-14.6603,7.6603,0;.5263,20.3564,0;8.3205,24.8564,0;1.3923,20.8564,0;7.4545,24.3564,0;2.2583,21.3564,0;6.5885,23.8564,0;3.1244,21.8564,0;5.7224,23.3564,0;3.9904,22.3564,0;4.8564,22.8564,0;-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;-6,6.6603,0;-3.8038,18.8564,0;-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;-6.866,8.1603,0;-2.9378,17.3564,0;-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;-10.3038,25.5167,0;-13.7942,2.6603,0;-.25,-1.299,0;-8.8038,26.3827,0;-15.0933,3.4103,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-13.7368,33.0609,0;-12.8708,33.5609,0;-13.5538,33.7439,0;-14.1603,11.6603,0;-15.1603,11.6603,0;-14.6603,12.1603,0;12.0346,26.4234,0;11.5346,27.2894,0;12.2176,27.1064,0;-.933,.616,0;-.067,1.116,0;-8.8708,24.9006,0;-9.7369,24.4006,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-1.5,-.366,0;-1.5,-1.366,0;-10.2369,26.9987,0;-9.3708,27.4987,0;-14.1603,4.6603,0;-15.1603,4.6603,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.7369,19.2045,0;-5.8708,19.7045,0;-7.482,6.2272,0;-7.982,7.0933,0;-2.3218,19.2894,0;-1.8218,18.4234,0;-7.5,-.366,0;-7.5,-1.366,0;-12.3708,32.6949,0;-13.2368,32.1949,0;-15.1603,10.6603,0;-14.1603,10.6603,0;10.6686,26.7894,0;11.1686,25.9234,0;-1.433,1.4821,0;-.567,1.9821,0;-8.3708,24.0346,0;-9.2369,23.5346,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.5,-1.366,0;-2.5,-.366,0;-10.7369,27.8647,0;-9.8708,28.3647,0;-14.1603,5.6603,0;-15.1603,5.6603,0;-2.567,5.4462,0;-3.433,4.9462,0;-7.2369,20.0705,0;-6.3708,20.5705,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-1.4558,19.7894,0;-.9558,18.9234,0;-6.5,-.366,0;-6.5,-1.366,0;-11.8708,31.8288,0;-12.7368,31.3288,0;-15.1603,9.6603,0;-14.1603,9.6603,0;9.8026,26.2894,0;10.3026,25.4234,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.8708,23.1686,0;-8.7369,22.6686,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-3.5,-1.366,0;-3.5,-.366,0;-11.2369,28.7308,0;-10.3708,29.2308,0;-14.1603,6.6603,0;-15.1603,6.6603,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.7369,20.93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DuplicatesChEBI186594_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186594_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186594_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186594_s0.sdf