CompChem-Database: details for selected entry

ChEBI178928 (94997)

FormulaC47H90O6
MW751.22
InChIKeyYFOBWLOQMQOLEF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers1
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-478.15318
PM7_Total_Energy_ev-8765.74152
PM7_Electronic_Energy_ev-111359.22653
PM7_Dipole_Debye5.71769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.72
PM7_LUMO_Energy_ev0.889
PM7_COSMO_Area_square_ang852.6
PM7_COSMO_Volue_cubic_ang1128.22
PM7_Electron_Affinity_ev-0.889
PM7_Ionization_Energy_ev10.72
PM7_Energy_Gap_ev11.609
PM7_Global_Hardness_ev5.8045
PM7_Global_Softness_ev0.17228012748729435
PM7_Chemical_Potential_ev-4.9155
PM7_Electronigativity_ev4.9155
PM7_Back_Donation_Energy_ev-1.451125
PM7_Electrophilicity_ev2.081328301317943
OPENEYE_Name[(1~{S})-1-(octanoyloxymethyl)-2-pentadecanoyloxy-ethyl] 19-methylicosanoate
SMILESC(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
InChI1/C47H90O6/c1-5-7-9-11-12-13-14-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-17-15-16-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D1S/C47H90O6/c1-5-7-9-11-12-13-14-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-17-15-16-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,32,35,36,34,37,33,38,29,30,39,26,27,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;s6s7s43;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:;-5,1.7321,0;-3.366,2.366,0;-3.5,-6.0622,0;-19,1.732,0;-4.366,20.366,0;-3.366,21.366,0;-.5,-.866,0;-6,1.7321,0;-3.366,3.366,0;-3,-5.1962,0;-18,1.732,0;-1,-1.7321,0;-7,1.7321,0;-3.366,4.366,0;-2.5,-4.3301,0;-17,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-3.366,5.366,0;-2,-3.4641,0;-16,1.732,0;-9,1.7321,0;-3.366,6.366,0;-15,1.732,0;-10,1.7321,0;-3.366,7.366,0;-14,1.732,0;-11,1.732,0;-3.366,8.366,0;-13,1.732,0;-12,1.732,0;-3.366,9.366,0;-3.366,10.366,0;-3.366,11.366,0;-3.366,12.366,0;-3.366,13.366,0;-3.366,14.366,0;-3.366,15.366,0;-3.366,16.366,0;-3.366,17.366,0;-3.366,18.366,0;-3.366,19.366,0;-1.5,.866,0;-3.5,.866,0;-3.366,20.366,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-4.2321,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-19,1.232,0;-19,2.232,0;-19.5,1.732,0;-4.366,19.866,0;-4.366,20.866,0;-4.866,20.366,0;-3.866,21.366,0;-2.866,21.366,0;-3.366,21.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-3.866,3.366,0;-2.866,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-18,1.232,0;-18,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-3.866,4.366,0;-2.866,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-17,1.232,0;-17,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-3.866,5.366,0;-2.866,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-16,1.232,0;-16,2.232,0;-9,2.2321,0;-9,1.2321,0;-3.866,6.366,0;-2.866,6.366,0;-15,1.232,0;-15,2.232,0;-10,2.232,0;-10,1.2321,0;-3.866,7.366,0;-2.866,7.366,0;-14,1.232,0;-14,2.232,0;-11,2.232,0;-11,1.232,0;-3.866,8.366,0;-2.866,8.366,0;-13,1.232,0;-13,2.232,0;-12,2.232,0;-12,1.232,0;-3.866,9.366,0;-2.866,9.366,0;-3.866,10.366,0;-2.866,10.366,0;-2.866,11.366,0;-3.866,11.366,0;-2.866,12.366,0;-3.866,12.366,0;-2.866,13.366,0;-3.866,13.366,0;-2.866,14.366,0;-3.866,14.366,0;-2.866,15.366,0;-3.866,15.366,0;-2.866,16.366,0;-3.866,16.366,0;-2.866,17.366,0;-3.866,17.366,0;-2.866,18.366,0;-3.866,18.366,0;-3.866,19.366,0;-2.866,19.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.866,20.366,0;-2.5,.366,0;
DuplicatesChEBI178928
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178928.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178928.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178928.sdf