CompChem-Database: details for selected entry

ChEBI178855_s0 (94939)

FormulaC47H90O6
MW751.22
InChIKeyNBOWBPPGTUVDDP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain16
Chiral_Centers2
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.26
logP14.724
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-479.69396
PM7_Total_Energy_ev-8765.6799
PM7_Electronic_Energy_ev-115115.13643
PM7_Dipole_Debye1.96992
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.736
PM7_LUMO_Energy_ev0.662
PM7_COSMO_Area_square_ang819.89
PM7_COSMO_Volue_cubic_ang1138.68
PM7_Electron_Affinity_ev-0.662
PM7_Ionization_Energy_ev10.736
PM7_Energy_Gap_ev11.398
PM7_Global_Hardness_ev5.699
PM7_Global_Softness_ev0.1754693805930865
PM7_Chemical_Potential_ev-5.037
PM7_Electronigativity_ev5.037
PM7_Back_Donation_Energy_ev-1.42475
PM7_Electrophilicity_ev2.225949201614318
OPENEYE_Name[(1~{S})-1-(decanoyloxymethyl)-2-[(14~{R})-14-methylhexadecanoyl]oxy-ethyl] heptadecanoate
SMILESC(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCC
InChI1/C47H90O6/c1-5-8-10-12-14-15-16-17-18-19-24-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-13-11-9-6-2)42-52-46(49)39-35-31-27-23-21-20-22-26-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3
InChI_3D1S/C47H90O6/c1-5-8-10-12-14-15-16-17-18-19-24-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-13-11-9-6-2)42-52-46(49)39-35-31-27-23-21-20-22-26-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43-,44+/m1/s1
AuxInfo1/0/N:5,4,6,7,12,11,13,18,17,23,22,28,27,31,34,37,38,36,33,35,32,39,29,30,24,40,25,26,41,19,20,21,42,14,15,16,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s26;s28;s29;s30;s31;s32;s33;s34;s36s37;s35;s39;s40;s41;s42;;;s7s13s43;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;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,18.366,0;-20,1.732,0;-18,2.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,17.366,0;-19,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,16.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,15.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,14.366,0;-10,1.7321,0;-1.634,7.366,0;-1.634,13.366,0;-11,1.732,0;-1.634,8.366,0;-1.634,12.366,0;-12,1.732,0;-1.634,9.366,0;-1.634,11.366,0;-1.634,10.366,0;-13,1.732,0;-14,1.732,0;-15,1.732,0;-16,1.732,0;-17,1.732,0;-1.5,.866,0;-3.5,.866,0;-18,1.732,0;-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;-2.134,18.366,0;-1.134,18.366,0;-1.634,18.866,0;-20,1.232,0;-20,2.232,0;-20.5,1.732,0;-17.5,2.732,0;-18.5,2.732,0;-18,3.232,0;-.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;-1.134,17.366,0;-2.134,17.366,0;-19,1.232,0;-19,2.232,0;-.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;-2.134,16.366,0;-1.134,16.366,0;-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;-2.134,15.366,0;-1.134,15.366,0;-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;-2.134,14.366,0;-1.134,14.366,0;-10,2.232,0;-10,1.2321,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,13.366,0;-1.134,13.366,0;-11,2.232,0;-11,1.232,0;-1.134,8.366,0;-2.134,8.366,0;-2.134,12.366,0;-1.134,12.366,0;-12,1.232,0;-12,2.232,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,10.366,0;-2.134,10.366,0;-13,1.232,0;-13,2.232,0;-14,1.232,0;-14,2.232,0;-15,1.232,0;-15,2.232,0;-16,1.232,0;-16,2.232,0;-17,2.232,0;-17,1.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-18,1.232,0;-2.5,.366,0;
DuplicatesChEBI178855_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178855_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178855_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178855_s0.sdf