CompChem-Database: details for selected entry

ChEBI190203 (104296)

FormulaC54H104O6
MW849.41
InChIKeyLFVQQTYJLJPBLJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds163
Rotat_Bonds53
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP21.96
logP17.5988
PSA78.9
MR265.547
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-516.86685
PM7_Total_Energy_ev-9815.45273
PM7_Electronic_Energy_ev-138428.30326
PM7_Dipole_Debye4.0756
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.579
PM7_LUMO_Energy_ev0.908
PM7_COSMO_Area_square_ang945.29
PM7_COSMO_Volue_cubic_ang1308.22
PM7_Electron_Affinity_ev-0.908
PM7_Ionization_Energy_ev10.579
PM7_Energy_Gap_ev11.487
PM7_Global_Hardness_ev5.7435
PM7_Global_Softness_ev0.1741098633237573
PM7_Chemical_Potential_ev-4.8355
PM7_Electronigativity_ev4.8355
PM7_Back_Donation_Energy_ev-1.435875
PM7_Electrophilicity_ev2.035523657177679
OPENEYE_Name[(2~{R})-3-heptadecanoyloxy-2-hexadecanoyloxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
InChI1/C54H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-28-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChI_3D1S/C54H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-28-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m1/s1
AuxInfo1/0/N:6,5,4,12,11,10,18,17,16,24,23,22,30,29,28,36,35,34,42,41,40,48,47,46,51,49,50,45,43,44,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,52,53,54,1,2,3,55,56,57,58,59,60/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s45;s41;s42;s43s47;s44;s48s50;;;s52s53;d1;d2;d3;s1s52;s2s53;s3s54;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;/rC:;1,5.1962,0;-1.2321,2.5981,0;-14.2224,10.0981,0;-8,-13.8564,0;14.6244,.7942,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-13.3564,9.5981,0;-7.5,-12.9904,0;13.7583,1.2942,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-12.4904,9.0981,0;-7,-12.1244,0;12.8923,1.7942,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-11.6244,8.5981,0;-6.5,-11.2583,0;12.0263,2.2942,0;-2,-3.4641,0;3.366,7.2942,0;-4.6962,4.5981,0;-10.7583,8.0981,0;-6,-10.3923,0;11.1603,2.7942,0;-2.5,-4.3301,0;4.2321,6.7942,0;-5.5622,5.0981,0;-9.8923,7.5981,0;-5.5,-9.5263,0;10.2942,3.2942,0;-3,-5.1962,0;5.0981,6.2942,0;-6.4282,5.5981,0;-9.0263,7.0981,0;-5,-8.6603,0;9.4282,3.7942,0;-3.5,-6.0622,0;5.9641,5.7942,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-4.5,-7.7942,0;8.5622,4.2942,0;-4,-6.9282,0;6.8301,5.2942,0;7.6962,4.7942,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;14.8744,1.2272,0;14.3744,.3612,0;15.0574,.5442,0;-.933,-.616,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-7.067,-13.2404,0;-7.933,-12.7404,0;13.5083,.8612,0;14.0083,1.7272,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-6.567,-12.3744,0;-7.433,-11.8744,0;12.6423,1.3612,0;13.1423,2.2272,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.75,8.2272,0;2.067,8.0442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-6.067,-11.5083,0;-6.933,-11.0083,0;11.7763,1.8612,0;12.2763,2.7272,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.616,7.7272,0;3.116,6.8612,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-5.567,-10.6423,0;-6.433,-10.1423,0;10.9103,2.3612,0;11.4103,3.2272,0;-2.933,-4.0801,0;-2.067,-4.5801,0;4.4821,7.2272,0;3.9821,6.3612,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-5.067,-9.7763,0;-5.933,-9.2763,0;10.0442,2.8612,0;10.5442,3.7272,0;-3.433,-4.9462,0;-2.567,-5.4462,0;5.3481,6.7272,0;4.8481,5.8612,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.567,-8.9103,0;-5.433,-8.4103,0;9.1782,3.3612,0;9.6782,4.2272,0;-3.933,-5.8122,0;-3.067,-6.3122,0;6.2141,6.2272,0;5.7141,5.3612,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.067,-8.0442,0;-4.933,-7.5442,0;8.3122,3.8612,0;8.8122,4.7272,0;-4.433,-6.6782,0;-3.567,-7.1782,0;7.0801,5.7272,0;6.5801,4.8612,0;7.4462,4.3612,0;7.9462,5.2272,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
DuplicatesChEBI190203
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190203.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190203.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190203.sdf