CompChem-Database: details for selected entry

ChEBI35061_s0 (11464)

FormulaC77H150O3
MW1124.03
InChIKeyOTBHVUMGIGNBIY-ZZGICLMCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms230
Number_Heavy_Atoms80
Number_Rings0
Number_Bonds229
Rotat_Bonds74
Unbranched_Chain52
Chiral_Centers2
ONatoms3
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations2
XLogP30
XLogP33.45
logP27.7271
PSA57.53
MR374.239
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-492.9803
PM7_Total_Energy_ev-12377.63663
PM7_Electronic_Energy_ev-193415.40749
PM7_Dipole_Debye2.86937
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.545
PM7_LUMO_Energy_ev0.62
PM7_COSMO_Area_square_ang1294.06
PM7_COSMO_Volue_cubic_ang1781.55
PM7_Electron_Affinity_ev-0.62
PM7_Ionization_Energy_ev9.545
PM7_Energy_Gap_ev10.165
PM7_Global_Hardness_ev5.0825
PM7_Global_Softness_ev0.19675356615838663
PM7_Chemical_Potential_ev-4.4625
PM7_Electronigativity_ev4.4625
PM7_Back_Donation_Energy_ev-1.270625
PM7_Electrophilicity_ev1.959066035415642
OPENEYE_Name(2~{S},3~{S},21~{E},36~{Z})-2-docosyl-3-hydroxy-pentapentaconta-21,36-dienoic acid
SMILESC(=CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H]([C@H](CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=CCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI1/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/f/h79H
InChI_3D1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+/t75-,76-/m0/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,30,31,36,37,42,43,47,48,51,52,53,55,49,56,45,57,40,34,28,22,16,10,3,1,8,14,20,26,32,38,44,39,33,27,21,15,9,2,4,11,17,23,29,35,41,46,58,50,59,54,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,5,80,78,79/E:(79,80)/F:6,7,12,13,18,19,24,25,30,31,36,37,42,43,47,48,51,52,53,55,49,56,45,57,40,34,28,22,16,10,3,1,8,14,20,26,32,38,44,39,33,27,21,15,9,2,4,11,17,23,29,35,41,46,58,50,59,54,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,5,80,79,78/rA:230cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1;s2;s3;s4;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;s38s39;s40;s41;s42;s43;s45;s46;s47;s48;s49s51;s50;s52;s55;s56;s57;s58;s59;s54;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s5s74;s75s76;d5;s5;s77;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s77;s79;s80;/rC:;-7,12.1244,0;-.5,-.866,0;-8,12.1244,0;-18.366,-3.8301,0;8.5,-16.4545,0;-28.5001,-23.3826,0;-.5,.866,0;-6.5,11.2583,0;0,-1.7321,0;-8.5,11.2583,0;8,-15.5885,0;-28.0001,-22.5166,0;-1,1.7321,0;-6,10.3923,0;.5,-2.5981,0;-9,10.3923,0;7.5,-14.7224,0;-27.5001,-21.6506,0;-1.5,2.5981,0;-5.5,9.5263,0;1,-3.4641,0;-9.5,9.5263,0;7,-13.8564,0;-27.0001,-20.7846,0;-2,3.4641,0;-5,8.6603,0;1.5,-4.3301,0;-10,8.6603,0;6.5,-12.9904,0;-26.5001,-19.9186,0;-2.5,4.3301,0;-4.5,7.7942,0;2,-5.1962,0;-10.5,7.7942,0;6,-12.1244,0;-26,-19.0525,0;-3,5.1962,0;-4,6.9282,0;2.5,-6.0622,0;-11,6.9282,0;5.5,-11.2583,0;-25.5,-18.1865,0;-3.5,6.0622,0;3,-6.9282,0;-11.5,6.0622,0;5,-10.3923,0;-25,-17.3205,0;3.5,-7.7942,0;-12,5.1962,0;4.5,-9.5263,0;-24.5,-16.4545,0;4,-8.6603,0;-12.5,4.3301,0;-24,-15.5884,0;-23.5,-14.7224,0;-23,-13.8564,0;-22.5,-12.9904,0;-22,-12.1243,0;-21.5,-11.2583,0;-13,3.4641,0;-21,-10.3923,0;-13.5,2.5981,0;-20.5,-9.5263,0;-14,1.7321,0;-20,-8.6602,0;-14.5,.866,0;-19.5,-7.7942,0;-15,0,0;-19,-6.9282,0;-15.5,-.866,0;-18.5,-6.0622,0;-16,-1.732,0;-18,-5.1961,0;-16.5,-2.5981,0;-17.5,-4.3301,0;-17,-3.4641,0;-18.366,-2.8301,0;-19.2321,-4.3301,0;-16.134,-3.9641,0;.5,0,0;-6.75,12.5574,0;-1,-.866,0;-8.25,12.5574,0;8.067,-16.7045,0;8.933,-16.2045,0;8.75,-16.8875,0;-28.9331,-23.1326,0;-28.067,-23.6326,0;-28.7501,-23.8157,0;-.067,1.116,0;-.933,.616,0;-6.933,11.0083,0;-6.067,11.5083,0;.433,-1.4821,0;-.433,-1.9821,0;-8.067,11.0083,0;-8.933,11.5083,0;8.433,-15.3385,0;7.567,-15.8385,0;-27.567,-22.7666,0;-28.4331,-22.2666,0;-.567,1.9821,0;-1.433,1.4821,0;-6.433,10.1423,0;-5.567,10.6423,0;.933,-2.3481,0;.067,-2.8481,0;-8.567,10.1423,0;-9.433,10.6423,0;7.933,-14.4724,0;7.067,-14.9724,0;-27.067,-21.9006,0;-27.9331,-21.4006,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.933,9.2763,0;-5.067,9.7763,0;1.433,-3.2141,0;.567,-3.7141,0;-9.067,9.2763,0;-9.933,9.7763,0;7.433,-13.6064,0;6.567,-14.1064,0;-26.567,-21.0346,0;-27.4331,-20.5346,0;-1.567,3.7141,0;-2.433,3.2141,0;-5.433,8.4103,0;-4.567,8.9103,0;1.933,-4.0801,0;1.067,-4.5801,0;-9.567,8.4103,0;-10.433,8.9103,0;6.933,-12.7404,0;6.067,-13.2404,0;-26.067,-20.1686,0;-26.9331,-19.6685,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.933,7.5442,0;-4.067,8.0442,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.067,7.5442,0;-10.933,8.0442,0;5.567,-12.3744,0;6.433,-11.8744,0;-25.567,-19.3025,0;-26.4331,-18.8025,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.433,6.6782,0;-3.567,7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;-10.567,6.6782,0;-11.433,7.1782,0;5.067,-11.5083,0;5.933,-11.0083,0;-25.067,-18.4365,0;-25.9331,-17.9365,0;-3.067,6.3122,0;-3.933,5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-11.067,5.8122,0;-11.933,6.3122,0;4.567,-10.6423,0;5.433,-10.1423,0;-24.567,-17.5705,0;-25.4331,-17.0705,0;3.933,-7.5442,0;3.067,-8.0442,0;-11.567,4.9462,0;-12.433,5.4462,0;4.067,-9.7763,0;4.933,-9.2763,0;-24.067,-16.7045,0;-24.9331,-16.2045,0;4.433,-8.4103,0;3.567,-8.9103,0;-12.067,4.0801,0;-12.933,4.5801,0;-23.567,-15.8384,0;-24.4331,-15.3384,0;-23.067,-14.9724,0;-23.9331,-14.4724,0;-22.567,-14.1064,0;-23.4331,-13.6064,0;-22.067,-13.2404,0;-22.933,-12.7404,0;-21.567,-12.3743,0;-22.433,-11.8743,0;-21.067,-11.5083,0;-21.933,-11.0083,0;-12.567,3.2141,0;-13.433,3.7141,0;-20.567,-10.6423,0;-21.433,-10.1423,0;-13.067,2.3481,0;-13.933,2.8481,0;-20.067,-9.7763,0;-20.933,-9.2763,0;-13.567,1.4821,0;-14.433,1.9821,0;-19.567,-8.9102,0;-20.433,-8.4102,0;-14.067,.616,0;-14.933,1.116,0;-19.067,-8.0442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DuplicatesChEBI35061_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35061_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35061_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35061_s0.sdf