CompChem-Database: details for selected entry

ChEBI189626 (103821)

FormulaC65H122O6
MW999.68
InChIKeyKWGDKWYPTTYCLC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms193
Number_Heavy_Atoms71
Number_Rings0
Number_Bonds192
Rotat_Bonds62
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP25.67
logP21.4419
PSA78.9
MR317.476
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-533.6586
PM7_Total_Energy_ev-11409.42916
PM7_Electronic_Energy_ev-183500.41073
PM7_Dipole_Debye3.68789
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.602
PM7_LUMO_Energy_ev0.878
PM7_COSMO_Area_square_ang1002.11
PM7_COSMO_Volue_cubic_ang1547.82
PM7_Electron_Affinity_ev-0.878
PM7_Ionization_Energy_ev9.602
PM7_Energy_Gap_ev10.48
PM7_Global_Hardness_ev5.24
PM7_Global_Softness_ev0.19083969465648856
PM7_Chemical_Potential_ev-4.362
PM7_Electronigativity_ev4.362
PM7_Back_Donation_Energy_ev-1.31
PM7_Electrophilicity_ev1.8155576335877863
OPENEYE_Name[(1~{R})-1-[[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxymethyl]-2-octadecanoyloxy-ethyl] docosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,62H,4-15,17-18,20-24,26-27,29-61H2,1-3H3
InChI_3D1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,62H,4-15,17-18,20-24,26-27,29-61H2,1-3H3/b19-16-,28-25-/t62-/m1/s1
AuxInfo1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,39,38,3,45,44,1,50,49,11,54,53,2,58,57,4,60,13,62,21,61,28,59,55,34,56,51,40,52,47,46,48,42,41,43,36,35,37,30,29,31,23,22,24,15,14,16,64,63,65,6,5,7,67,66,68,70,69,71/rA:193cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;s42;s43;s44;s45;s47;s48;s49;s50;s51;s52;s53s55;s54;s56;s58;s59;s60s61;;;s63s64;d5;d6;d7;s5s63;s6s64;s7s65;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;-3,13.8564,0;-6.366,14.4904,0;2,-5.1962,0;14,13.8564,0;-6.366,35.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;-2,13.8564,0;-6.366,15.4904,0;1.5,-4.3301,0;13,13.8564,0;-6.366,34.4904,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;-1,13.8564,0;-6.366,16.4904,0;1,-3.4641,0;12,13.8564,0;-6.366,33.4904,0;-3.5,4.3301,0;-6.5,9.5263,0;0,13.8564,0;-6.366,17.4904,0;11,13.8564,0;-6.366,32.4904,0;-4,5.1962,0;-6,8.6603,0;1,13.8564,0;-6.366,18.4904,0;10,13.8564,0;-6.366,31.4904,0;-4.5,6.0622,0;-5.5,7.7942,0;2,13.8564,0;-6.366,19.4904,0;9,13.8564,0;-6.366,30.4904,0;-5,6.9282,0;3,13.8564,0;-6.366,20.4904,0;8,13.8564,0;-6.366,29.4904,0;4,13.8564,0;-6.366,21.4904,0;7,13.8564,0;-6.366,28.4904,0;5,13.8564,0;-6.366,22.4904,0;6,13.8564,0;-6.366,27.4904,0;-6.366,23.4904,0;-6.366,26.4904,0;-6.366,24.4904,0;-6.366,25.4904,0;-6.5,12.9904,0;-4.5,12.9904,0;-5.5,12.9904,0;-9,12.1244,0;-3.5,14.7224,0;-7.2321,13.9904,0;-7.5,12.9904,0;-3.5,12.9904,0;-5.5,13.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14,14.3564,0;14,13.3564,0;14.5,13.8564,0;-6.866,35.4904,0;-5.866,35.4904,0;-6.366,35.9904,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.933,11.0083,0;-7.067,11.5083,0;-2,14.3564,0;-2,13.3564,0;-6.866,15.4904,0;-5.866,15.4904,0;1.933,-4.0801,0;1.067,-4.5801,0;13,13.3564,0;13,14.3564,0;-5.866,34.4904,0;-6.866,34.4904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;-1,14.3564,0;-1,13.3564,0;-6.866,16.4904,0;-5.866,16.4904,0;1.433,-3.2141,0;.567,-3.7141,0;12,13.3564,0;12,14.3564,0;-5.866,33.4904,0;-6.866,33.4904,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;0,14.3564,0;0,13.3564,0;-6.866,17.4904,0;-5.866,17.4904,0;11,13.3564,0;11,14.3564,0;-5.866,32.4904,0;-6.866,32.4904,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;1,14.3564,0;1,13.3564,0;-6.866,18.4904,0;-5.866,18.4904,0;10,13.3564,0;10,14.3564,0;-5.866,31.4904,0;-6.866,31.4904,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;2,14.3564,0;2,13.3564,0;-6.866,19.4904,0;-5.866,19.4904,0;9,13.3564,0;9,14.3564,0;-5.866,30.4904,0;-6.866,30.4904,0;-4.567,7.1782,0;-5.433,6.6782,0;3,14.3564,0;3,13.3564,0;-6.866,20.4904,0;-5.866,20.4904,0;8,13.3564,0;8,14.3564,0;-5.866,29.4904,0;-6.866,29.4904,0;4,14.3564,0;4,13.3564,0;-6.866,21.4904,0;-5.866,21.4904,0;7,13.3564,0;7,14.3564,0;-5.866,28.4904,0;-6.866,28.4904,0;5,14.3564,0;5,13.3564,0;-6.866,22.4904,0;-5.866,22.4904,0;6,13.3564,0;6,14.3564,0;-5.866,27.4904,0;-6.866,27.4904,0;-6.866,23.4904,0;-5.866,23.4904,0;-5.866,26.4904,0;-6.866,26.4904,0;-6.866,24.4904,0;-5.866,24.4904,0;-5.866,25.4904,0;-6.866,25.4904,0;-6.5,12.4904,0;-6.5,13.4904,0;-4.5,13.4904,0;-4.5,12.4904,0;-5.5,12.4904,0;
DuplicatesChEBI189626
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189626.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189626.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189626.sdf