CompChem-Database: details for selected entry

ChEBI178774 (94868)

FormulaC47H90O6
MW751.22
InChIKeyDDZMGTUUQAZKSF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.5
logP14.8681
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.45029
PM7_Total_Energy_ev-8765.53113
PM7_Electronic_Energy_ev-122308.633
PM7_Dipole_Debye4.57095
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.515
PM7_LUMO_Energy_ev0.966
PM7_COSMO_Area_square_ang788.92
PM7_COSMO_Volue_cubic_ang1148.43
PM7_Electron_Affinity_ev-0.966
PM7_Ionization_Energy_ev10.515
PM7_Energy_Gap_ev11.481
PM7_Global_Hardness_ev5.7405
PM7_Global_Softness_ev0.17420085358418255
PM7_Chemical_Potential_ev-4.7745
PM7_Electronigativity_ev4.7745
PM7_Back_Donation_Energy_ev-1.435125
PM7_Electrophilicity_ev1.9855282858636008
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-octanoyloxy-propyl] icosanoate
SMILESC(=O)(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChI1/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-25-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3
InChI_3D1S/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-25-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m1/s1
AuxInfo1/0/N:6,5,4,12,11,10,18,17,16,24,23,22,28,27,32,31,36,35,40,39,42,44,43,41,37,38,33,34,29,30,25,26,21,19,20,13,14,15,7,8,9,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s21;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40;s41;s42s43;;;s45s46;d1;d2;d3;s1s45;s2s46;s3s47;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;/rC:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7.5,-12.9904,0;-24,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-7,-12.1244,0;-23,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-6.5,-11.2583,0;-22,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-6,-10.3923,0;-21,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-5.5,-9.5263,0;-20,1.7321,0;-2.5,-4.3301,0;-10,1.7321,0;-5,-8.6603,0;-19,1.7321,0;-3,-5.1962,0;-11,1.7321,0;-4.5,-7.7942,0;-18,1.7321,0;-3.5,-6.0622,0;-12,1.7321,0;-4,-6.9282,0;-17,1.7321,0;-13,1.7321,0;-16,1.7321,0;-14,1.7321,0;-15,1.7321,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-24,1.2321,0;-24,2.2321,0;-24.5,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-23,2.2321,0;-23,1.2321,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-22,2.2321,0;-22,1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-21,2.2321,0;-21,1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-20,2.2321,0;-20,1.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,1.2321,0;-10,2.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-19,2.2321,0;-19,1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,1.2321,0;-11,2.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-18,2.2321,0;-18,1.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,1.2321,0;-12,2.2321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-17,2.2321,0;-17,1.2321,0;-13,1.2321,0;-13,2.2321,0;-16,2.2321,0;-16,1.2321,0;-14,1.2321,0;-14,2.2321,0;-15,2.2321,0;-15,1.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
DuplicatesChEBI178774
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178774.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178774.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178774.sdf