CompChem-Database: details for selected entry

ChEBI187548_s0 (101964)

FormulaC50H80O13P2
MW951.12
InChIKeyYWLMNZQNHAWUTE-DKZRMKNFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds144
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.08
logP12.449
PSA214.97
MR265.523
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-681.31072
PM7_Total_Energy_ev-11415.66083
PM7_Electronic_Energy_ev-170127.18389
PM7_Dipole_Debye6.55355
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.21
PM7_LUMO_Energy_ev-0.832
PM7_COSMO_Area_square_ang762.02
PM7_COSMO_Volue_cubic_ang1297.53
PM7_Electron_Affinity_ev0.832
PM7_Ionization_Energy_ev9.21
PM7_Energy_Gap_ev8.378
PM7_Global_Hardness_ev4.189
PM7_Global_Softness_ev0.23872045834328
PM7_Chemical_Potential_ev-5.021
PM7_Electronigativity_ev5.021
PM7_Back_Donation_Energy_ev-1.04725
PM7_Electrophilicity_ev3.0091240152781094
OPENEYE_Name[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C50H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)59-45-48(46-62-65(57,58)61-44-47(51)43-60-64(54,55)56)63-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,47-48,51H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,57,58)(H2,54,55,56)/f/h54-55,57H
InChI_3D1S/C50H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)59-45-48(46-62-65(57,58)61-44-47(51)43-60-64(54,55)56)63-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,47-48,51H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,57,58)(H2,54,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t47-,48+/m0/s1
AuxInfo1/1/N:24,23,39,33,43,17,40,13,35,29,19,9,15,5,31,25,11,1,7,3,28,27,4,8,2,12,26,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,47,48,45,46,50,49,21,22,55,51,52,53,56,57,54,58,59,61,63,62,60,64,65/E:(54,55,56)(57,58)/F:24,23,39,33,43,17,40,13,35,29,19,9,15,5,31,25,11,1,7,3,28,27,4,8,2,12,26,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,47,48,45,46,50,49,21,22,55,51,52,56,57,53,58,54,59,61,63,62,60,64,65/E:(54,55)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s34;s22;s24;s35;s36;s38;s39s40;s41s42;;;;;s45s46;s47s48;d21;d22;;;s50;;;;s21s45;s22s49;s47;s46;s48;d53s56s57s61;d54s58s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;s50;s55;s56;s57;s58;/rC:;-12.134,-12.2321,0;-.5,-.866,0;-11.2679,-12.7321,0;-1,1.7321,0;-12.134,-10.2321,0;-11.2679,-14.7321,0;-2.5,-.866,0;-.5,2.5981,0;-13,-9.7321,0;-10.4019,-15.2321,0;-3,-1.7321,0;-1.5,4.3301,0;-13,-7.7321,0;-10.4019,-17.2321,0;-5,-1.7321,0;-1,5.1962,0;-13.866,-7.2321,0;-9.5359,-17.7321,0;-5.5,-2.5981,0;-13.866,-4.2321,0;-11.5,-2.5981,0;-2,6.9282,0;-9.5359,-22.7321,0;-.5,.866,0;-12.134,-11.2321,0;-1.5,-.866,0;-11.2679,-13.7321,0;-1,3.4641,0;-13,-8.7321,0;-10.4019,-16.2321,0;-4,-1.7321,0;-1.5,6.0622,0;-13.866,-6.2321,0;-9.5359,-18.7321,0;-6.5,-2.5981,0;-13.866,-5.2321,0;-10.5,-2.5981,0;-9.5359,-21.7321,0;-9.5359,-19.7321,0;-7.5,-2.5981,0;-9.5,-2.5981,0;-9.5359,-20.7321,0;-8.5,-2.5981,0;-13,-2.7321,0;-13,-.7321,0;-17,1.2679,0;-15,1.2679,0;-13,-1.7321,0;-16,1.2679,0;-14.7321,-3.7321,0;-12,-3.4641,0;-20,1.2679,0;-12,1.2679,0;-16,.2679,0;-19,.2679,0;-19,2.2679,0;-13,2.2679,0;-13,-3.7321,0;-12,-1.7321,0;-18,1.2679,0;-13,.2679,0;-14,1.2679,0;-19,1.2679,0;-13,1.2679,0;.5,0,0;-12.567,-12.4821,0;-.25,-1.299,0;-10.8349,-12.4821,0;-1.5,1.7321,0;-11.701,-9.9821,0;-11.701,-14.9821,0;-2.75,-.433,0;0,2.5981,0;-13.433,-9.9821,0;-9.9689,-14.9821,0;-2.75,-2.1651,0;-2,4.3301,0;-12.567,-7.4821,0;-10.8349,-17.4821,0;-5.25,-1.299,0;-.5,5.1962,0;-14.299,-7.4821,0;-9.1029,-17.4821,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.0359,-22.7321,0;-9.0359,-22.7321,0;-9.5359,-23.2321,0;-.933,.616,0;-.067,1.116,0;-11.634,-11.2321,0;-12.634,-11.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-11.7679,-13.7321,0;-10.7679,-13.7321,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,-8.7321,0;-13.5,-8.7321,0;-10.9019,-16.2321,0;-9.9019,-16.2321,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-13.366,-6.2321,0;-14.366,-6.2321,0;-10.0359,-18.7321,0;-9.0359,-18.7321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.366,-5.2321,0;-13.366,-5.2321,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-9.0359,-21.7321,0;-10.0359,-21.7321,0;-10.0359,-19.7321,0;-9.0359,-19.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-9.0359,-20.7321,0;-10.0359,-20.7321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-17,1.7679,0;-17,.7679,0;-15,.7679,0;-15,1.7679,0;-13.5,-1.7321,0;-16,1.7679,0;-16.433,.0179,0;-19.433,.0179,0;-18.567,2.5179,0;-12.567,2.5179,0;
DuplicatesChEBI187548_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187548_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187548_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187548_s0.sdf