CompChem-Database: details for selected entry

ChEBI178864_s0 (94947)

FormulaC47H90O6
MW751.22
InChIKeyKWAIWKXZYGPAID-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain13
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-481.46255
PM7_Total_Energy_ev-8765.55892
PM7_Electronic_Energy_ev-124004.01989
PM7_Dipole_Debye3.14199
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.645
PM7_LUMO_Energy_ev0.937
PM7_COSMO_Area_square_ang770.38
PM7_COSMO_Volue_cubic_ang1159.92
PM7_Electron_Affinity_ev-0.937
PM7_Ionization_Energy_ev10.645
PM7_Energy_Gap_ev11.582
PM7_Global_Hardness_ev5.791
PM7_Global_Softness_ev0.17268174753928509
PM7_Chemical_Potential_ev-4.854
PM7_Electronigativity_ev4.854
PM7_Back_Donation_Energy_ev-1.44775
PM7_Electrophilicity_ev2.034304610602659
OPENEYE_Name[(1~{S})-1-(decanoyloxymethyl)-2-(15-methylhexadecanoyloxy)ethyl] (14~{R})-14-methylhexadecanoate
SMILESC(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
Canonical_SMILESCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCC(C)C
InChI1/C47H90O6/c1-6-8-9-10-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-19-15-14-17-22-26-31-36-43(5)7-2)41-52-46(49)38-33-28-23-18-13-11-12-16-21-25-30-35-42(3)4/h42-44H,6-41H2,1-5H3
InChI_3D1S/C47H90O6/c1-6-8-9-10-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-19-15-14-17-22-26-31-36-43(5)7-2)41-52-46(49)38-33-28-23-18-13-11-12-16-21-25-30-35-42(3)4/h42-44H,6-41H2,1-5H3/t43-,44+/m1/s1
AuxInfo1/0/N:4,5,6,7,8,12,13,17,21,25,30,32,28,31,29,34,33,26,27,22,35,36,23,24,37,38,18,19,20,39,40,14,15,16,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s34;s33;s35;s36;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:;-5,1.7321,0;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,17.366,0;-19,.732,0;-20,1.732,0;-.634,15.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,16.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-3,-5.1962,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-11,1.7321,0;-1.634,8.366,0;-12,1.7321,0;-1.634,9.366,0;-13,1.7321,0;-1.634,10.366,0;-14,1.732,0;-15,1.732,0;-1.634,11.366,0;-16,1.732,0;-1.634,12.366,0;-17,1.732,0;-1.634,13.366,0;-18,1.732,0;-1.634,14.366,0;-1.5,.866,0;-3.5,.866,0;-19,1.732,0;-1.634,15.366,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-18.5,.732,0;-19.5,.732,0;-19,.232,0;-20,1.232,0;-20,2.232,0;-20.5,1.732,0;-.634,14.866,0;-.634,15.866,0;-.134,15.366,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,16.366,0;-1.134,16.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.2321,0;-10,1.2321,0;-1.134,7.366,0;-2.134,7.366,0;-11,2.2321,0;-11,1.2321,0;-2.134,8.366,0;-1.134,8.366,0;-12,2.2321,0;-12,1.2321,0;-2.134,9.366,0;-1.134,9.366,0;-13,2.2321,0;-13,1.2321,0;-2.134,10.366,0;-1.134,10.366,0;-14,1.232,0;-14,2.232,0;-15,1.232,0;-15,2.232,0;-2.134,11.366,0;-1.134,11.366,0;-16,1.232,0;-16,2.232,0;-2.134,12.366,0;-1.134,12.366,0;-17,1.232,0;-17,2.232,0;-1.134,13.366,0;-2.134,13.366,0;-18,1.232,0;-18,2.232,0;-1.134,14.366,0;-2.134,14.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-19,2.232,0;-2.134,15.366,0;-2.5,.366,0;
DuplicatesChEBI178864_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178864_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178864_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178864_s0.sdf