CompChem-Database: details for selected entry

ChEBI189627 (103822)

FormulaC65H118O6
MW995.64
InChIKeyFNZGDNSCLKAVDY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms189
Number_Heavy_Atoms71
Number_Rings0
Number_Bonds188
Rotat_Bonds60
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP23.55
logP20.9939
PSA78.9
MR316.528
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-491.93874
PM7_Total_Energy_ev-11353.8264
PM7_Electronic_Energy_ev-198350.39216
PM7_Dipole_Debye3.24104
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.569
PM7_LUMO_Energy_ev0.85
PM7_COSMO_Area_square_ang868.85
PM7_COSMO_Volue_cubic_ang1530.33
PM7_Electron_Affinity_ev-0.85
PM7_Ionization_Energy_ev9.569
PM7_Energy_Gap_ev10.419
PM7_Global_Hardness_ev5.2095
PM7_Global_Softness_ev0.1919570016316345
PM7_Chemical_Potential_ev-4.3595
PM7_Electronigativity_ev4.3595
PM7_Back_Donation_Energy_ev-1.302375
PM7_Electrophilicity_ev1.8240944668394279
OPENEYE_Name[(2~{S})-2-[(~{Z})-docos-11-enoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C65H118O6/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/h18,21,27,30-33,36,62H,4-17,19-20,22-26,28-29,34-35,37-61H2,1-3H3
InChI_3D1S/C65H118O6/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/h18,21,27,30-33,36,62H,4-17,19-20,22-26,28-29,34-35,37-61H2,1-3H3/b21-18-,32-30-,33-31-,36-27-/t62-/m1/s1
AuxInfo1/0/N:13,14,12,26,27,25,38,39,37,48,49,28,57,58,16,61,62,3,53,54,1,43,44,15,32,33,2,20,21,7,8,5,6,18,19,4,30,31,17,41,42,29,51,52,40,59,60,50,55,56,45,46,47,34,35,36,22,23,24,63,64,65,9,10,11,66,67,68,69,70,71/rA:189cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s38;s39;s40s45;s41;s42;s43;s44;s46;s47;s48;s49;s51s55;s52s56;s53s57;s54s58;;;s63s64;d9;d10;d11;s9s63;s10s64;s11s65;s1;s2;s3;s4;s5;s6;s7;s8;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-17.7583,5.7583,0;3.0263,17.7583,0;-17.7583,4.7583,0;3.8923,17.2583,0;-6,8.6603,0;-9.0981,10.7583,0;-5.634,12.7583,0;2,-5.1962,0;-9.0981,-.2417,0;3.8923,7.2583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-16.8923,6.2583,0;2.1603,17.2583,0;-16.8923,4.2583,0;3.8923,16.2583,0;-5.5,7.7942,0;-9.9641,10.2583,0;-4.768,13.2583,0;1.5,-4.3301,0;-9.9641,.2583,0;3.8923,8.2583,0;.5,-2.5981,0;-3,3.4641,0;-16.0263,6.7583,0;1.2942,16.7583,0;-16.0263,3.7583,0;3.8923,15.2583,0;-5,6.9282,0;-10.8301,9.7583,0;-3.9019,13.7583,0;1,-3.4641,0;-10.8301,.7583,0;3.8923,9.2583,0;-3.5,4.3301,0;-15.1603,7.2583,0;.4282,16.2583,0;-15.1603,3.2583,0;3.8923,14.2583,0;-4.5,6.0622,0;-11.6962,9.2583,0;-3.0359,14.2583,0;-11.6962,1.2583,0;3.8923,10.2583,0;-4,5.1962,0;-14.2942,7.7583,0;-.4378,15.7583,0;-14.2942,2.7583,0;3.8923,13.2583,0;-12.5622,8.7583,0;-2.1699,14.7583,0;-12.5622,1.7583,0;3.8923,11.2583,0;-13.4282,8.2583,0;-1.3038,15.2583,0;-13.4282,2.2583,0;3.8923,12.2583,0;-6,10.3923,0;-7.366,10.7583,0;-6.5,11.2583,0;-7,8.6603,0;-9.0981,11.7583,0;-6.5,13.2583,0;-5.5,9.5263,0;-8.2321,10.2583,0;-5.634,11.7583,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-18.1913,6.0083,0;3.0263,18.2583,0;-18.1913,4.5083,0;4.3253,17.5083,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-8.8481,.1913,0;-9.3481,-.6747,0;-8.6651,-.4917,0;3.3923,7.2583,0;4.3923,7.2583,0;3.8923,6.7583,0;-.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;-16.6423,5.8253,0;-17.1423,6.6913,0;2.4103,16.8253,0;1.9103,17.6913,0;-16.6423,4.6913,0;-17.1423,3.8253,0;3.3923,16.2583,0;4.3923,16.2583,0;-5.933,7.5442,0;-5.067,8.0442,0;-10.2141,10.6913,0;-9.7141,9.8253,0;-5.018,13.6913,0;-4.518,12.8253,0;1.933,-4.0801,0;1.067,-4.5801,0;-10.2141,-.1747,0;-9.7141,.6913,0;4.3923,8.2583,0;3.3923,8.2583,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-15.7763,6.3253,0;-16.2763,7.1913,0;1.5442,16.3253,0;1.0442,17.1913,0;-15.7763,4.1913,0;-16.2763,3.3253,0;3.3923,15.2583,0;4.3923,15.2583,0;-5.433,6.6782,0;-4.567,7.1782,0;-11.0801,10.1913,0;-10.5801,9.3253,0;-4.1519,14.1913,0;-3.6519,13.3253,0;1.433,-3.2141,0;.567,-3.7141,0;-11.0801,.3253,0;-10.5801,1.1913,0;4.3923,9.2583,0;3.3923,9.2583,0;-3.067,4.5801,0;-3.933,4.0801,0;-14.9103,6.8253,0;-15.4103,7.6913,0;.6782,15.8253,0;.1782,16.6913,0;-14.9103,3.6913,0;-15.4103,2.8253,0;3.3923,14.2583,0;4.3923,14.2583,0;-4.933,5.8122,0;-4.067,6.3122,0;-11.9462,9.6913,0;-11.4462,8.8253,0;-3.2859,14.6913,0;-2.7859,13.8253,0;-11.9462,.8253,0;-11.4462,1.6913,0;4.3923,10.2583,0;3.3923,10.2583,0;-3.567,5.4462,0;-4.433,4.9462,0;-14.0442,7.3253,0;-14.5442,8.1913,0;-.1878,15.3253,0;-.6878,16.1913,0;-14.0442,3.1913,0;-14.5442,2.3253,0;3.3923,13.2583,0;4.3923,13.2583,0;-12.8122,9.1913,0;-12.3122,8.3253,0;-2.4199,15.1913,0;-1.9199,14.3253,0;-12.8122,1.3253,0;-12.3122,2.1913,0;4.3923,11.2583,0;3.3923,11.2583,0;-13.1782,7.8253,0;-13.6782,8.6913,0;-1.0538,14.8253,0;-1.5538,15.6913,0;-13.1782,2.6913,0;-13.6782,1.8253,0;3.3923,12.2583,0;4.3923,12.2583,0;-6.433,10.1423,0;-5.567,10.6423,0;-7.616,11.1913,0;-7.116,10.3253,0;-6.75,11.6913,0;
DuplicatesChEBI189627
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189627.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189627.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189627.sdf