CompChem-Database: details for selected entry

ChEBI184992 (99677)

FormulaC53H100O5
MW817.37
InChIKeyGALRBVXQCSIHTJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds157
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.32
logP17.2341
PSA61.83
MR259.592
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-419.86029
PM7_Total_Energy_ev-9341.21264
PM7_Electronic_Energy_ev-132293.16339
PM7_Dipole_Debye3.15948
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.574
PM7_LUMO_Energy_ev0.968
PM7_COSMO_Area_square_ang883.61
PM7_COSMO_Volue_cubic_ang1241.85
PM7_Electron_Affinity_ev-0.968
PM7_Ionization_Energy_ev9.574
PM7_Energy_Gap_ev10.542
PM7_Global_Hardness_ev5.271
PM7_Global_Softness_ev0.1897173211914248
PM7_Chemical_Potential_ev-4.303
PM7_Electronigativity_ev4.303
PM7_Back_Donation_Energy_ev-1.31775
PM7_Electrophilicity_ev1.7563848415860368
OPENEYE_Name[(2~{S})-2-octadecoxy-3-tetradecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI1/C53H100O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,51H,4-16,18-19,21-24,26,28-50H2,1-3H3
InChI_3D1S/C53H100O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,51H,4-16,18-19,21-24,26,28-50H2,1-3H3/b20-17-,27-25-/t51-/m0/s1
AuxInfo1/0/N:9,7,8,17,15,16,24,22,23,29,18,28,33,11,32,36,3,35,39,1,38,40,10,41,2,42,4,43,12,44,37,19,45,34,25,46,31,30,47,27,26,48,21,20,49,14,13,50,52,51,53,6,5,55,54,58,57,56/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15s18;s16;s17;s19;s20;s21;s23;s24;s25s26;s27;s28;s29;s31;s32;s33;s34;s35s37;s36;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;;;s51s52;d5;d6;s5s51;s6s52;s50s53;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-1,10.3923,0;2,-5.1962,0;12,10.3923,0;-3.5,28.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;0,10.3923,0;1.5,-4.3301,0;11,10.3923,0;-3.5,27.5263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,10.3923,0;1,-3.4641,0;10,10.3923,0;-3.5,26.5263,0;-3.5,4.3301,0;-4.5,6.0622,0;2,10.3923,0;9,10.3923,0;-3.5,25.5263,0;-4,5.1962,0;3,10.3923,0;8,10.3923,0;-3.5,24.5263,0;4,10.3923,0;7,10.3923,0;-3.5,23.5263,0;5,10.3923,0;6,10.3923,0;-3.5,22.5263,0;-3.5,21.5263,0;-3.5,20.5263,0;-3.5,19.5263,0;-3.5,18.5263,0;-3.5,17.5263,0;-3.5,16.5263,0;-3.5,15.5263,0;-3.5,14.5263,0;-3.5,13.5263,0;-3.5,12.5263,0;-3.5,11.5263,0;-4.5,9.5263,0;-2.5,9.5263,0;-3.5,9.5263,0;-7,8.6603,0;-1.5,11.2583,0;-5.5,9.5263,0;-1.5,9.5263,0;-3.5,10.5263,0;.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;12,10.8923,0;12,9.8923,0;12.5,10.3923,0;-3,28.5263,0;-4,28.5263,0;-3.5,29.0263,0;-.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;-5.933,7.5442,0;-5.067,8.0442,0;0,10.8923,0;0,9.8923,0;1.933,-4.0801,0;1.067,-4.5801,0;11,9.8923,0;11,10.8923,0;-4,27.5263,0;-3,27.5263,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1,10.8923,0;1,9.8923,0;1.433,-3.2141,0;.567,-3.7141,0;10,9.8923,0;10,10.8923,0;-4,26.5263,0;-3,26.5263,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;2,10.8923,0;2,9.8923,0;9,9.8923,0;9,10.8923,0;-4,25.5263,0;-3,25.5263,0;-3.567,5.4462,0;-4.433,4.9462,0;3,10.8923,0;3,9.8923,0;8,9.8923,0;8,10.8923,0;-4,24.5263,0;-3,24.5263,0;4,10.8923,0;4,9.8923,0;7,9.8923,0;7,10.8923,0;-4,23.5263,0;-3,23.5263,0;5,10.8923,0;5,9.8923,0;6,9.8923,0;6,10.8923,0;-4,22.5263,0;-3,22.5263,0;-4,21.5263,0;-3,21.5263,0;-4,20.5263,0;-3,20.5263,0;-4,19.5263,0;-3,19.5263,0;-3,18.5263,0;-4,18.5263,0;-3,17.5263,0;-4,17.5263,0;-3,16.5263,0;-4,16.5263,0;-3,15.5263,0;-4,15.5263,0;-3,14.5263,0;-4,14.5263,0;-3,13.5263,0;-4,13.5263,0;-3,12.5263,0;-4,12.5263,0;-3,11.5263,0;-4,11.5263,0;-4.5,9.0263,0;-4.5,10.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;-3.5,9.0263,0;
DuplicatesChEBI184992
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184992.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184992.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184992.sdf