CompChem-Database: details for selected entry

ChEBI184428_s0 (99148)

FormulaC61H118O6
MW947.6
InChIKeyIQYIGBVOSMFFFS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms185
Number_Heavy_Atoms67
Number_Rings0
Number_Bonds184
Rotat_Bonds58
Unbranched_Chain21
Chiral_Centers3
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP24.93
logP20.0413
PSA78.9
MR299.196
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-550.34034
PM7_Total_Energy_ev-10864.9953
PM7_Electronic_Energy_ev-160855.99374
PM7_Dipole_Debye4.06839
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.629
PM7_LUMO_Energy_ev0.844
PM7_COSMO_Area_square_ang1046.86
PM7_COSMO_Volue_cubic_ang1512.39
PM7_Electron_Affinity_ev-0.844
PM7_Ionization_Energy_ev10.629
PM7_Energy_Gap_ev11.473
PM7_Global_Hardness_ev5.7365
PM7_Global_Softness_ev0.1743223219733287
PM7_Chemical_Potential_ev-4.8925
PM7_Electronigativity_ev4.8925
PM7_Back_Donation_Energy_ev-1.434125
PM7_Electrophilicity_ev2.0863380327725967
OPENEYE_Name[(2~{R})-2-[(18~{R})-18-methylicosanoyl]oxy-3-[(12~{R})-12-methyltetradecanoyl]oxy-propyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCC[C@@H](CC)C
InChI1/C61H118O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-33-32-35-40-45-50-57(5)8-3)67-61(64)53-48-43-38-31-28-25-22-21-23-26-29-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3
InChI_3D1S/C61H118O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-33-32-35-40-45-50-57(5)8-3)67-61(64)53-48-43-38-31-28-25-22-21-23-26-29-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3/t56-,57-,58-/m1/s1
AuxInfo1/0/N:4,6,5,8,7,12,14,13,18,22,26,30,34,37,40,43,45,44,41,38,42,39,46,35,36,47,31,33,48,27,29,32,28,50,49,23,24,25,52,51,19,20,21,54,53,15,16,17,56,55,9,10,11,57,58,60,59,61,1,2,3,62,63,64,65,66,67/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43s44;s42;s46;s47;s32;s48;s49;s50;s51;s52;s53;s54;;;s7s13s55;s8s14s56;s57s58;d1;d2;d3;s1s57;s2s58;s3s61;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s60;s61;/rC:;-5,1.7321,0;-1.634,2.366,0;15.4545,-11.2321,0;-6,13.732,0;-1.634,21.366,0;-5,11.732,0;-.634,19.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;14.5884,-10.7321,0;-6,12.732,0;-1.634,20.366,0;-1,-1.7321,0;-6,2.7321,0;-1.634,4.366,0;13.7224,-10.2321,0;-.134,-2.2321,0;-6,3.7321,0;-1.634,5.366,0;12.8564,-9.7321,0;.7321,-2.7321,0;-6,4.7321,0;-1.634,6.366,0;11.9904,-9.2321,0;1.5981,-3.2321,0;-6,5.7321,0;-1.634,7.366,0;11.1243,-8.7321,0;2.4641,-3.7321,0;-6,6.7321,0;-1.634,8.366,0;10.2583,-8.2321,0;3.3301,-4.2321,0;-1.634,9.366,0;9.3923,-7.7321,0;4.1962,-4.7321,0;-1.634,10.366,0;8.5263,-7.2321,0;5.0622,-5.2321,0;-1.634,11.366,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;-1.634,12.366,0;-1.634,13.366,0;-1.634,14.366,0;-6,7.7321,0;-1.634,15.366,0;-6,8.732,0;-1.634,16.366,0;-6,9.732,0;-1.634,17.366,0;-6,10.732,0;-1.634,18.366,0;-1.5,.866,0;-3.5,.866,0;-6,11.732,0;-1.634,19.366,0;-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;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-5.5,13.732,0;-6.5,13.732,0;-6,14.232,0;-1.134,21.366,0;-2.134,21.366,0;-1.634,21.866,0;-5,11.232,0;-5,12.232,0;-4.5,11.732,0;-.634,18.866,0;-.634,19.866,0;-.134,19.366,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;14.3384,-11.1651,0;14.8384,-10.299,0;-6.5,12.732,0;-5.5,12.732,0;-2.134,20.366,0;-1.134,20.366,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-6.5,2.7321,0;-5.5,2.7321,0;-1.134,4.366,0;-2.134,4.366,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;-6.5,3.7321,0;-5.5,3.7321,0;-1.134,5.366,0;-2.134,5.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;-6.5,4.7321,0;-5.5,4.7321,0;-1.134,6.366,0;-2.134,6.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-6.5,5.7321,0;-5.5,5.7321,0;-1.134,7.366,0;-2.134,7.366,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.5,6.7321,0;-5.5,6.7321,0;-1.134,8.366,0;-2.134,8.366,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;-1.134,9.366,0;-2.134,9.366,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;-2.134,10.366,0;-1.134,10.366,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;-2.134,11.366,0;-1.134,11.366,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;-2.134,12.366,0;-1.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-2.134,14.366,0;-1.134,14.366,0;-5.5,7.7321,0;-6.5,7.7321,0;-2.134,15.366,0;-1.134,15.366,0;-5.5,8.732,0;-6.5,8.732,0;-2.134,16.366,0;-1.134,16.366,0;-5.5,9.732,0;-6.5,9.732,0;-1.134,17.366,0;-2.134,17.366,0;-5.5,10.732,0;-6.5,10.732,0;-1.134,18.366,0;-2.134,18.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6.5,11.732,0;-2.134,19.366,0;-2.5,.366,0;
DuplicatesChEBI184428_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184428_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184428_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184428_s0.sdf