CompChem-Database: details for selected entry

ChEBI185272 (99916)

FormulaC60H94O6
MW911.4
InChIKeyRTYILGQCVPSJBW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds159
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.91
logP17.4754
PSA78.9
MR289.175
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-275.97331
PM7_Total_Energy_ev-10409.739
PM7_Electronic_Energy_ev-158335.35519
PM7_Dipole_Debye2.61796
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.533
PM7_LUMO_Energy_ev0.767
PM7_COSMO_Area_square_ang895.31
PM7_COSMO_Volue_cubic_ang1394.06
PM7_Electron_Affinity_ev-0.767
PM7_Ionization_Energy_ev9.533
PM7_Energy_Gap_ev10.3
PM7_Global_Hardness_ev5.15
PM7_Global_Softness_ev0.1941747572815534
PM7_Chemical_Potential_ev-4.383
PM7_Electronigativity_ev4.383
PM7_Back_Donation_Energy_ev-1.2875
PM7_Electrophilicity_ev1.865115436893204
OPENEYE_Name[(2~{S})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C60H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32-33,35-36,39-40,43-44,47,57H,4-6,9,12-15,18,21-24,29,31,34,37-38,41-42,45-46,48-56H2,1-3H3
InChI_3D1S/C60H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32-33,35-36,39-40,43-44,47,57H,4-6,9,12-15,18,21-24,29,31,34,37-38,41-42,45-46,48-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,43-40-,47-44-/t57-/m0/s1
AuxInfo1/0/N:26,27,28,38,39,45,19,20,48,15,16,50,34,35,52,11,12,54,7,8,56,30,31,57,3,5,1,6,29,2,33,4,10,32,14,9,55,37,13,18,36,53,22,17,51,41,21,49,46,40,47,43,42,44,59,58,60,24,23,25,62,61,63,65,64,66/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s26;s20s27;s21;s22;s23s40;s24;s25;s28;s41s43;s44;s45;s47;s48;s49;s50;s51;s52;s53;s54;s55s56;;;s58s59;d23;d24;d25;s23s58;s24s59;s25s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;22,5.1962,0;21.5,4.3301,0;-2.5,-.866,0;24,5.1962,0;1.5,2.5981,0;19.5,4.3301,0;-3,-1.7321,0;24.5,6.0622,0;2,3.4641,0;19,3.4641,0;-5,-1.7321,0;26.5,6.0622,0;4,3.4641,0;17,3.4641,0;-5.5,-2.5981,0;27,6.9282,0;4.5,4.3301,0;16.5,2.5981,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29,6.9282,0;9.134,-12.0359,0;-.5,.866,0;-1.5,-.866,0;23,5.1962,0;.5,2.5981,0;20.5,4.3301,0;-4,-1.7321,0;25.5,6.0622,0;3,3.4641,0;18,3.4641,0;-5,-3.4641,0;28,6.9282,0;5.5,4.3301,0;15.5,2.5981,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;9.134,-11.0359,0;14.5,2.5981,0;9.134,-.0359,0;9.134,-10.0359,0;9.134,-1.0359,0;9.134,-9.0359,0;9.134,-2.0359,0;9.134,-8.0359,0;9.134,-3.0359,0;9.134,-7.0359,0;9.134,-4.0359,0;9.134,-6.0359,0;9.134,-5.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;21.75,5.6292,0;21.75,3.8971,0;-2.75,-.433,0;24.25,4.7631,0;1.75,2.1651,0;19.25,4.7631,0;-2.75,-2.1651,0;24.25,6.4952,0;1.75,3.8971,0;19.25,3.0311,0;-5.25,-1.299,0;26.75,5.6292,0;4.25,3.0311,0;16.75,3.8971,0;-6,-2.5981,0;26.75,7.3612,0;4.25,4.7631,0;16.75,2.1651,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29,6.4282,0;29,7.4282,0;29.5,6.9282,0;8.634,-12.0359,0;9.634,-12.0359,0;9.134,-12.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;23,4.6962,0;23,5.6962,0;.5,2.0981,0;.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;25.5,5.5622,0;25.5,6.5622,0;3,2.9641,0;3,3.9641,0;18,3.9641,0;18,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28,6.4282,0;28,7.4282,0;5.5,3.8301,0;5.5,4.8301,0;15.5,3.0981,0;15.5,2.0981,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;9.634,-11.0359,0;8.634,-11.0359,0;14.5,3.0981,0;14.5,2.0981,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
DuplicatesChEBI185272
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185272.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185272.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185272.sdf