CompChem-Database: details for selected entry

ChEBI178871_s0 (94951)

FormulaC47H90O6
MW751.22
InChIKeyYLZXSJWLLPAFPG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers2
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.02
logP14.5799
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-469.12843
PM7_Total_Energy_ev-8765.43431
PM7_Electronic_Energy_ev-111838.39638
PM7_Dipole_Debye2.82548
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.753
PM7_LUMO_Energy_ev0.789
PM7_COSMO_Area_square_ang850.81
PM7_COSMO_Volue_cubic_ang1127.45
PM7_Electron_Affinity_ev-0.789
PM7_Ionization_Energy_ev10.753
PM7_Energy_Gap_ev11.542
PM7_Global_Hardness_ev5.771
PM7_Global_Softness_ev0.17328019407381737
PM7_Chemical_Potential_ev-4.982
PM7_Electronigativity_ev4.982
PM7_Back_Donation_Energy_ev-1.44275
PM7_Electrophilicity_ev2.1504352798475135
OPENEYE_Name[(2~{S})-2-[(12~{R})-12-methyltetradecanoyl]oxy-3-octanoyloxy-propyl] 19-methylicosanoate
SMILESC(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
Canonical_SMILESCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI1/C47H90O6/c1-6-8-9-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-19-22-27-31-36-43(5)7-2)41-52-46(49)38-33-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3
InChI_3D1S/C47H90O6/c1-6-8-9-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-19-22-27-31-36-43(5)7-2)41-52-46(49)38-33-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3/t43-,44+/m1/s1
AuxInfo1/0/N:4,5,6,7,8,12,13,17,21,30,31,29,32,28,33,26,34,24,27,25,36,35,22,23,18,37,38,19,20,39,40,14,15,16,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17s18;s19;s20;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;s33;s27;s34;s36;s35;s37;s38;s39;s40;;;s6s7s41;s8s13s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s46;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;-5.6962,2.134,0;-12.4904,9.0981,0;-12.7224,15.4282,0;-14.0885,15.0622,0;-10.2583,8.9641,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4.8301,1.634,0;-11.6244,8.5981,0;-1.366,-.366,0;.634,6.5622,0;-2.9641,3.5981,0;-3.9641,1.134,0;-2.2321,.134,0;-.232,7.0622,0;-3.8301,4.0981,0;-3.0981,.634,0;-1.0981,7.5622,0;-4.6962,4.5981,0;-1.9641,8.0622,0;-5.5622,5.0981,0;-2.8301,8.5622,0;-6.4282,5.5981,0;-3.6961,9.0622,0;-4.5622,9.5622,0;-5.4282,10.0622,0;-6.2942,10.5622,0;-7.1602,11.0622,0;-8.0263,11.5622,0;-8.8923,12.0622,0;-7.2942,6.0981,0;-9.7583,12.5622,0;-10.6243,13.0622,0;-8.1603,6.5981,0;-11.4904,13.5622,0;-9.0263,7.0981,0;-12.3564,14.0622,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;-13.2224,14.5622,0;-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;-12.2404,9.5311,0;-12.7404,8.6651,0;-12.9234,9.3481,0;-12.2894,15.1782,0;-13.1554,15.6782,0;-12.4724,15.8612,0;-13.8385,15.4952,0;-14.3385,14.6292,0;-14.5215,15.3122,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-.75,-1.299,0;-.067,-1.116,0;1.75,6.4952,0;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;-11.8744,8.1651,0;-11.3744,9.0311,0;-1.616,-.799,0;-1.116,.067,0;.384,6.1292,0;.884,6.9952,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-.482,6.6292,0;.018,7.4952,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.8481,1.067,0;-3.3481,.201,0;-1.3481,7.1292,0;-.8481,7.9952,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.2141,7.6292,0;-1.7141,8.4952,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.0801,8.1292,0;-2.5801,8.9952,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-3.4461,9.4952,0;-3.9461,8.6292,0;-4.3122,9.9952,0;-4.8122,9.1292,0;-5.1782,10.4952,0;-5.6782,9.6292,0;-6.0442,10.9952,0;-6.5442,10.1292,0;-6.9102,11.4952,0;-7.4102,10.6292,0;-7.7763,11.9952,0;-8.2763,11.1292,0;-8.6423,12.4952,0;-9.1423,11.6292,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-9.5083,12.9952,0;-10.0083,12.1292,0;-10.3743,13.4952,0;-10.8743,12.6292,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-11.2404,13.9952,0;-11.7404,13.1292,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-12.1064,14.4952,0;-12.6064,13.6292,0;-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;-13.4724,14.1292,0;-11.0083,7.6651,0;.933,2.3481,0;
DuplicatesChEBI178871_s0;ChEBI178885_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178871_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178871_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178871_s0.sdf