CompChem-Database: details for selected entry

ChEBI185127 (99790)

FormulaC57H110O5
MW875.49
InChIKeyMCIPPLJLYFTODM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds171
Rotat_Bonds55
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.95
logP19.0185
PSA61.83
MR279.294
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-468.99253
PM7_Total_Energy_ev-9968.69983
PM7_Electronic_Energy_ev-151671.13369
PM7_Dipole_Debye2.59294
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.408
PM7_LUMO_Energy_ev1.087
PM7_COSMO_Area_square_ang890.95
PM7_COSMO_Volue_cubic_ang1361.47
PM7_Electron_Affinity_ev-1.087
PM7_Ionization_Energy_ev9.408
PM7_Energy_Gap_ev10.495
PM7_Global_Hardness_ev5.2475
PM7_Global_Softness_ev0.19056693663649357
PM7_Chemical_Potential_ev-4.1605
PM7_Electronigativity_ev4.1605
PM7_Back_Donation_Energy_ev-1.311875
PM7_Electrophilicity_ev1.6493339923773225
OPENEYE_Name[(2~{S})-3-[(~{Z})-octadec-9-enoyl]oxy-2-octadecoxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26,29,55H,4-25,27-28,30-54H2,1-3H3
InChI_3D1S/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26,29,55H,4-25,27-28,30-54H2,1-3H3/b29-26-/t55-/m1/s1
AuxInfo1/0/N:7,5,6,14,12,13,21,19,20,28,26,27,33,30,32,36,23,35,39,16,38,42,9,41,45,2,44,46,1,43,47,8,40,48,15,37,49,22,34,50,29,31,51,24,25,52,17,18,53,10,11,54,55,56,57,3,4,58,59,62,60,61/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s28;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;;;s55s56;d3;d4;s3s55;s4s56;s54s57;s1;s2;s5;s5;s5;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;/rC:;-.5,-.866,0;-4,6.9282,0;1,8.6603,0;-8.5,-.866,0;18,8.6602,0;-1.5,26.7942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;2,8.6603,0;-7.5,-.866,0;17,8.6602,0;-1.5,25.7942,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;3,8.6603,0;-6.5,-.866,0;16,8.6602,0;-1.5,24.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;4,8.6603,0;-5.5,-.866,0;15,8.6602,0;-1.5,23.7942,0;-2,3.4641,0;-4.5,-.866,0;5,8.6603,0;14,8.6602,0;-1.5,22.7942,0;6,8.6603,0;13,8.6602,0;-1.5,21.7942,0;7,8.6603,0;12,8.6602,0;-1.5,20.7942,0;8,8.6603,0;11,8.6602,0;-1.5,19.7942,0;9,8.6603,0;10,8.6603,0;-1.5,18.7942,0;-1.5,17.7942,0;-1.5,16.7942,0;-1.5,15.7942,0;-1.5,14.7942,0;-1.5,13.7942,0;-1.5,12.7942,0;-1.5,11.7942,0;-1.5,10.7942,0;-1.5,9.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;.5,9.5263,0;-3.5,7.7942,0;.5,7.7942,0;-1.5,8.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;18,9.1602,0;18,8.1602,0;18.5,8.6602,0;-1,26.7942,0;-2,26.7942,0;-1.5,27.2942,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;2,9.1603,0;2,8.1603,0;-7.5,-.366,0;-7.5,-1.366,0;17,8.1602,0;17,9.1602,0;-2,25.7942,0;-1,25.7942,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;3,9.1603,0;3,8.1603,0;-6.5,-.366,0;-6.5,-1.366,0;16,8.1602,0;16,9.1602,0;-2,24.7942,0;-1,24.7942,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;4,9.1603,0;4,8.1603,0;-5.5,-.366,0;-5.5,-1.366,0;15,8.1602,0;15,9.1602,0;-2,23.7942,0;-1,23.7942,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;5,9.1603,0;5,8.1603,0;14,8.1602,0;14,9.1602,0;-2,22.7942,0;-1,22.7942,0;6,9.1603,0;6,8.1603,0;13,8.1602,0;13,9.1602,0;-2,21.7942,0;-1,21.7942,0;7,9.1603,0;7,8.1603,0;12,8.1602,0;12,9.1602,0;-2,20.7942,0;-1,20.7942,0;8,9.1603,0;8,8.1603,0;11,8.1602,0;11,9.1602,0;-2,19.7942,0;-1,19.7942,0;9,9.1603,0;9,8.1603,0;10,8.1603,0;10,9.1603,0;-2,18.7942,0;-1,18.7942,0;-2,17.7942,0;-1,17.7942,0;-1,16.7942,0;-2,16.7942,0;-1,15.7942,0;-2,15.7942,0;-1,14.7942,0;-2,14.7942,0;-1,13.7942,0;-2,13.7942,0;-1,12.7942,0;-2,12.7942,0;-1,11.7942,0;-2,11.7942,0;-1,10.7942,0;-2,10.7942,0;-1,9.7942,0;-2,9.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;
DuplicatesChEBI185127
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185127.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185127.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185127.sdf