CompChem-Database: details for selected entry

ChEBI178793 (94887)

FormulaC47H90O6
MW751.22
InChIKeyWTAWRNUWXLWIAA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain16
Chiral_Centers1
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-479.73345
PM7_Total_Energy_ev-8765.66056
PM7_Electronic_Energy_ev-117685.41421
PM7_Dipole_Debye2.2845
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.747
PM7_LUMO_Energy_ev0.803
PM7_COSMO_Area_square_ang806.17
PM7_COSMO_Volue_cubic_ang1139.24
PM7_Electron_Affinity_ev-0.803
PM7_Ionization_Energy_ev10.747
PM7_Energy_Gap_ev11.55
PM7_Global_Hardness_ev5.775
PM7_Global_Softness_ev0.17316017316017315
PM7_Chemical_Potential_ev-4.972
PM7_Electronigativity_ev4.972
PM7_Back_Donation_Energy_ev-1.44375
PM7_Electrophilicity_ev2.140327619047619
OPENEYE_Name[(2~{R})-2-(14-methylpentadecanoyloxy)-3-octanoyloxy-propyl] 18-methylnonadecanoate
SMILESC(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
Canonical_SMILESCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI1/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-15-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-14-12-10-9-11-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D1S/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-15-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-14-12-10-9-11-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m1/s1
AuxInfo1/0/N:4,7,8,5,6,12,16,20,30,29,31,27,32,25,28,26,34,33,23,24,36,35,21,22,17,38,37,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s28;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;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:;-5,0,0;-1.634,2.366,0;-3.5,-6.0622,0;-.634,15.366,0;-1.634,16.366,0;-7,-16,0;-6,-17,0;-.5,-.866,0;-6,0,0;-1.634,3.366,0;-3,-5.1962,0;-1,-1.7321,0;-6,-1,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-6,-2,0;-1.634,5.366,0;-2,-3.4641,0;-6,-3,0;-1.634,6.366,0;-6,-4,0;-1.634,7.366,0;-6,-5,0;-1.634,8.366,0;-6,-6,0;-1.634,9.366,0;-6,-7,0;-6,-8,0;-6,-9,0;-6,-10,0;-1.634,10.366,0;-6,-11,0;-1.634,11.366,0;-6,-12,0;-1.634,12.366,0;-6,-13,0;-1.634,13.366,0;-6,-14,0;-1.634,14.366,0;-6,-15,0;-1.5,.866,0;-3.5,.866,0;-1.634,15.366,0;-6,-16,0;-2.5,.866,0;1,0,0;-4.5,-.866,0;-.7679,1.866,0;-.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;-.634,14.866,0;-.634,15.866,0;-.134,15.366,0;-1.134,16.366,0;-2.134,16.366,0;-1.634,16.866,0;-7,-15.5,0;-7,-16.5,0;-7.5,-16,0;-6.5,-17,0;-5.5,-17,0;-6,-17.5,0;-.933,-.616,0;-.067,-1.116,0;-6.5,0,0;-6,.5,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.5,-1,0;-6.5,-1,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.5,-2,0;-6.5,-2,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.5,-3,0;-6.5,-3,0;-1.134,6.366,0;-2.134,6.366,0;-5.5,-4,0;-6.5,-4,0;-1.134,7.366,0;-2.134,7.366,0;-5.5,-5,0;-6.5,-5,0;-2.134,8.366,0;-1.134,8.366,0;-5.5,-6,0;-6.5,-6,0;-2.134,9.366,0;-1.134,9.366,0;-5.5,-7,0;-6.5,-7,0;-5.5,-8,0;-6.5,-8,0;-6.5,-9,0;-5.5,-9,0;-6.5,-10,0;-5.5,-10,0;-2.134,10.366,0;-1.134,10.366,0;-6.5,-11,0;-5.5,-11,0;-2.134,11.366,0;-1.134,11.366,0;-6.5,-12,0;-5.5,-12,0;-2.134,12.366,0;-1.134,12.366,0;-6.5,-13,0;-5.5,-13,0;-1.134,13.366,0;-2.134,13.366,0;-6.5,-14,0;-5.5,-14,0;-1.134,14.366,0;-2.134,14.366,0;-6.5,-15,0;-5.5,-15,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.134,15.366,0;-5.5,-16,0;-2.5,.366,0;
DuplicatesChEBI178793;ChEBI178870
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178793.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178793.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178793.sdf