CompChem-Database: details for selected entry

ChEBI178917_s0 (94986)

FormulaC47H90O6
MW751.22
InChIKeyPYVDHUVADJGMOP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain20
Chiral_Centers2
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.26
logP14.724
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-477.01621
PM7_Total_Energy_ev-8765.44357
PM7_Electronic_Energy_ev-123687.54777
PM7_Dipole_Debye3.87075
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.62
PM7_LUMO_Energy_ev0.864
PM7_COSMO_Area_square_ang775.02
PM7_COSMO_Volue_cubic_ang1142.17
PM7_Electron_Affinity_ev-0.864
PM7_Ionization_Energy_ev10.62
PM7_Energy_Gap_ev11.484
PM7_Global_Hardness_ev5.742
PM7_Global_Softness_ev0.17415534656913967
PM7_Chemical_Potential_ev-4.878
PM7_Electronigativity_ev4.878
PM7_Back_Donation_Energy_ev-1.4355
PM7_Electrophilicity_ev2.072003134796238
OPENEYE_Name[(1~{S})-1-[[(12~{R})-12-methyltetradecanoyl]oxymethyl]-2-octanoyloxy-ethyl] henicosanoate
SMILESC(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCC
InChI1/C47H90O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-11-9-6-2)42-52-46(49)39-35-31-27-25-24-26-30-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3
InChI_3D1S/C47H90O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-11-9-6-2)42-52-46(49)39-35-31-27-25-24-26-30-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43-,44+/m1/s1
AuxInfo1/0/N:5,4,6,7,12,11,13,18,17,23,22,26,29,32,34,36,38,39,37,35,33,31,28,30,27,40,24,25,19,41,20,21,42,14,15,16,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17s19;s18;s20;s21;s23;s24;s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s38;s30;s40;s41;s42;;;s7s13s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;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;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;-5.6962,2.134,0;-10.3564,14.7942,0;10.7942,4.1603,0;8.5622,4.2942,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4.8301,1.634,0;-10.8564,13.9282,0;9.9282,4.6603,0;-1.366,-.366,0;2,6.9282,0;-2.9641,3.5981,0;-3.9641,1.134,0;-11.3564,13.0622,0;-2.2321,.134,0;2.5,7.7942,0;-3.8301,4.0981,0;-3.0981,.634,0;-11.8564,12.1962,0;3,8.6603,0;-4.6962,4.5981,0;-12.3564,11.3301,0;3.866,8.1603,0;-5.5622,5.0981,0;-12.8564,10.4641,0;4.7321,7.6603,0;-6.4282,5.5981,0;-13.3564,9.5981,0;-7.2942,6.0981,0;-12.4904,9.0981,0;-8.1603,6.5981,0;-11.6244,8.5981,0;-9.0263,7.0981,0;-10.7583,8.0981,0;-9.8923,7.5981,0;5.5981,7.1603,0;6.4641,6.6603,0;7.3301,6.1603,0;8.1962,5.6603,0;0,1.7321,0;1,3.4641,0;9.0622,5.1603,0;.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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-10.7894,15.0442,0;-9.9234,14.5442,0;-10.1064,15.2272,0;10.5442,3.7272,0;11.0442,4.5933,0;11.2272,3.9103,0;8.1292,4.5442,0;8.9952,4.0442,0;8.3122,3.8612,0;-.75,-1.299,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-10.4234,13.6782,0;-11.2894,14.1782,0;10.1782,5.0933,0;9.6782,4.2272,0;-1.616,-.799,0;-1.116,.067,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-10.9234,12.8122,0;-11.7894,13.3122,0;-2.4821,-.299,0;-1.9821,.567,0;2.067,8.0442,0;2.933,7.5442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-11.4234,11.9462,0;-12.2894,12.4462,0;2.567,8.9103,0;3.25,9.0933,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-11.9234,11.0801,0;-12.7894,11.5801,0;3.616,7.7272,0;4.116,8.5933,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-12.4234,10.2141,0;-13.2894,10.7141,0;4.4821,7.2272,0;4.9821,8.0933,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-13.7894,9.8481,0;-13.6064,9.1651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;5.3481,6.7272,0;5.8481,7.5933,0;6.2141,6.2272,0;6.7141,7.0933,0;7.0801,5.7272,0;7.5801,6.5933,0;7.9462,5.2272,0;8.4462,6.0933,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;9.3122,5.5933,0;.933,2.3481,0;
DuplicatesChEBI178917_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178917_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178917_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178917_s0.sdf