CompChem-Database: details for selected entry

ChEBI178881_s0 (94960)

FormulaC47H90O6
MW751.22
InChIKeyDVUQVLRNUVGOEJ-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-475.72122
PM7_Total_Energy_ev-8765.49278
PM7_Electronic_Energy_ev-118185.99243
PM7_Dipole_Debye5.23238
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.695
PM7_LUMO_Energy_ev0.894
PM7_COSMO_Area_square_ang811.69
PM7_COSMO_Volue_cubic_ang1120.23
PM7_Electron_Affinity_ev-0.894
PM7_Ionization_Energy_ev10.695
PM7_Energy_Gap_ev11.589
PM7_Global_Hardness_ev5.7945
PM7_Global_Softness_ev0.17257744412805245
PM7_Chemical_Potential_ev-4.9005
PM7_Electronigativity_ev4.9005
PM7_Back_Donation_Energy_ev-1.448625
PM7_Electrophilicity_ev2.072215053067564
OPENEYE_Name[(2~{R})-2-[(12~{R})-12-methyltetradecanoyl]oxy-3-octanoyloxy-propyl] henicosanoate
SMILESC(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
Canonical_SMILESCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChI1/C47H90O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-11-9-6-2)53-47(50)40-36-32-28-25-24-26-30-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3
InChI_3D1S/C47H90O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-11-9-6-2)53-47(50)40-36-32-28-25-24-26-30-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43-,44-/m1/s1
AuxInfo1/0/N:5,4,6,7,12,11,13,18,17,23,22,26,29,32,34,36,38,39,37,35,33,30,27,31,28,40,24,25,19,41,20,21,42,14,15,16,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s30;s32;s33;s34;s35;s36;s37s38;s31;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;13.5622,12.9545,0;-12.4904,9.0981,0;-10.2583,8.9641,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4.8301,1.634,0;12.6962,13.4545,0;-11.6244,8.5981,0;-1.366,-.366,0;2,6.9282,0;-2.9641,3.5981,0;-3.9641,1.134,0;11.8301,13.9545,0;-2.2321,.134,0;2.5,7.7942,0;-3.8301,4.0981,0;-3.0981,.634,0;10.9641,14.4545,0;3,8.6603,0;-4.6962,4.5981,0;10.0981,14.9545,0;3.5,9.5263,0;-5.5622,5.0981,0;9.2321,15.4545,0;4,10.3923,0;-6.4282,5.5981,0;8.366,15.9545,0;4.5,11.2583,0;7.5,16.4545,0;5,12.1244,0;7,15.5885,0;5.5,12.9904,0;6.5,14.7224,0;6,13.8564,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;-10.7583,8.0981,0;.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;13.8122,13.3875,0;13.3122,12.5215,0;13.9952,12.7045,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-12.9234,9.3481,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-.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;12.4462,13.0215,0;12.9462,13.8875,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-1.616,-.799,0;-1.116,.067,0;1.567,7.1782,0;2.433,6.6782,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-3.7141,1.567,0;-4.2141,.701,0;11.5801,13.5215,0;12.0801,14.3875,0;-2.4821,-.299,0;-1.9821,.567,0;2.067,8.0442,0;2.933,7.5442,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.8481,1.067,0;-3.3481,.201,0;10.7141,14.0215,0;11.2141,14.8875,0;2.567,8.9103,0;3.433,8.4103,0;-4.4462,5.0311,0;-4.9462,4.1651,0;9.8481,14.5215,0;10.3481,15.3875,0;3.067,9.7763,0;3.933,9.2763,0;-5.3122,5.5311,0;-5.8122,4.6651,0;8.9821,15.0215,0;9.4821,15.8875,0;3.567,10.6423,0;4.433,10.1423,0;-6.1782,6.0311,0;-6.6782,5.1651,0;8.116,15.5215,0;8.616,16.3875,0;4.067,11.5083,0;4.933,11.0083,0;7.067,16.7045,0;7.75,16.8875,0;4.567,12.3744,0;5.433,11.8744,0;7.433,15.3385,0;6.567,15.8385,0;5.067,13.2404,0;5.933,12.7404,0;6.933,14.4724,0;6.067,14.9724,0;5.567,14.1064,0;6.433,13.6064,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;-11.0083,7.6651,0;.933,2.3481,0;
DuplicatesChEBI178881_s0;ChEBI178912_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178881_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178881_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178881_s0.sdf