CompChem-Database: details for selected entry

ChEBI178873_s0 (94953)

FormulaC47H90O6
MW751.22
InChIKeyRDACEULRHMKYDD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain16
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-478.07235
PM7_Total_Energy_ev-8765.35664
PM7_Electronic_Energy_ev-125119.75226
PM7_Dipole_Debye2.65923
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.673
PM7_LUMO_Energy_ev0.767
PM7_COSMO_Area_square_ang752.71
PM7_COSMO_Volue_cubic_ang1153.78
PM7_Electron_Affinity_ev-0.767
PM7_Ionization_Energy_ev10.673
PM7_Energy_Gap_ev11.44
PM7_Global_Hardness_ev5.72
PM7_Global_Softness_ev0.17482517482517482
PM7_Chemical_Potential_ev-4.953
PM7_Electronigativity_ev4.953
PM7_Back_Donation_Energy_ev-1.43
PM7_Electrophilicity_ev2.1444238636363635
OPENEYE_Name[(2~{S})-3-(13-methyltetradecanoyloxy)-2-octanoyloxy-propyl] (18~{R})-18-methylicosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC(C)CC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC[C@@H](CC)C
InChI1/C47H90O6/c1-6-8-9-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-16-17-21-26-30-35-42(3)4)40-51-45(48)37-32-28-23-19-15-13-11-10-12-14-18-22-27-31-36-43(5)7-2/h42-44H,6-41H2,1-5H3
InChI_3D1S/C47H90O6/c1-6-8-9-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-16-17-21-26-30-35-42(3)4)40-51-45(48)37-32-28-23-19-15-13-11-10-12-14-18-22-27-31-36-43(5)7-2/h42-44H,6-41H2,1-5H3/t43-,44+/m1/s1
AuxInfo1/0/N:4,5,6,7,8,12,13,17,21,30,29,31,28,32,26,27,33,34,24,25,35,36,22,23,20,37,38,18,19,39,40,14,15,16,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17s20;s18;s19;s22;s23;s24;s25;s26;s28;s29;s30;s31;s27;s32;s33;s34;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;-1.634,9.366,0;-9.5,-16.4545,0;-5,6.7321,0;-4,7.7321,0;-9.366,-14.2224,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-9,-15.5885,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-8,2.7321,0;-2.5,-4.3301,0;-8,3.7321,0;-3,-5.1962,0;-8,4.7321,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-8,5.7321,0;-6,-10.3923,0;-8,6.7321,0;-6.5,-11.2583,0;-8,7.7321,0;-7,-12.1244,0;-7,7.7321,0;-7.5,-12.9904,0;-6,7.7321,0;-8,-13.8564,0;-1.5,.866,0;-3.5,.866,0;-5,7.7321,0;-8.5,-14.7224,0;-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;-9.067,-16.7045,0;-9.933,-16.2045,0;-9.75,-16.8875,0;-5.5,6.7321,0;-4.5,6.7321,0;-5,6.2321,0;-4,7.2321,0;-4,8.2321,0;-3.5,7.7321,0;-9.616,-14.6554,0;-9.116,-13.7894,0;-9.799,-13.9724,0;-.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;-1.134,8.366,0;-2.134,8.366,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-.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;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8.5,1.7321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.5,2.7321,0;-8.5,2.7321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.5,3.7321,0;-8.5,3.7321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-7.5,4.7321,0;-8.5,4.7321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-7.5,5.7321,0;-8.5,5.7321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-7.5,6.7321,0;-8.5,6.7321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-8,8.2321,0;-8.5,7.7321,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7,7.2321,0;-7,8.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-6,7.2321,0;-6,8.2321,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-5,8.2321,0;-8.067,-14.9724,0;-2.5,.366,0;
DuplicatesChEBI178873_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178873_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178873_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178873_s0.sdf