CompChem-Database: details for selected entry

ChEBI185177_s0_p0 (99835)

FormulaC53H106NO8P
MW916.4
InChIKeyBZUNRSOACSOEBT-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds168
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP20.29
logP17.4382
PSA144.19
MR274.158
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-653.23579
PM7_Total_Energy_ev-10673.67124
PM7_Electronic_Energy_ev-166658.41148
PM7_Dipole_Debye3.77903
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.846
PM7_LUMO_Energy_ev-0.472
PM7_COSMO_Area_square_ang826.8
PM7_COSMO_Volue_cubic_ang1392.45
PM7_Electron_Affinity_ev0.472
PM7_Ionization_Energy_ev9.846
PM7_Energy_Gap_ev9.374
PM7_Global_Hardness_ev4.687
PM7_Global_Softness_ev0.2133560913164071
PM7_Chemical_Potential_ev-5.159
PM7_Electronigativity_ev5.159
PM7_Back_Donation_Energy_ev-1.17175
PM7_Electrophilicity_ev2.839266161723917
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxy-propyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI1/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1
AuxInfo1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,39,40,43,44,47,48,45,46,41,42,37,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,49,50,51,52,53,1,2,54,55,56,57,58,59,61,62,60,63/E:(57,58)/F:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,39,40,43,44,47,48,45,46,41,42,37,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,49,50,51,52,53,1,2,54,55,56,58,57,59,61,62,60,63/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;;s49;;;s51s52;s49;d1;d2;;;s1s51;s2s53;s50;s52;d57s58s61s62;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s54;s58;/rC:;-1.2321,2.5981,0;14.4545,-12.9641,0;-21.1506,14.0981,0;-.5,-.866,0;-2.0981,3.0981,0;13.5884,-12.4641,0;-20.2846,13.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;12.7224,-11.9641,0;-19.4186,13.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;11.8564,-11.4641,0;-18.5526,12.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;10.9904,-10.9641,0;-17.6865,12.0981,0;-1.134,-3.9641,0;-5.5622,5.0981,0;10.1243,-10.4641,0;-16.8205,11.5981,0;-.268,-4.4641,0;-6.4282,5.5981,0;9.2583,-9.9641,0;-15.9545,11.0981,0;.5981,-4.9641,0;-7.2942,6.0981,0;8.3923,-9.4641,0;-15.0885,10.5981,0;1.4641,-5.4641,0;-8.1603,6.5981,0;7.5263,-8.9641,0;-14.2224,10.0981,0;2.3301,-5.9641,0;-9.0263,7.0981,0;6.6602,-8.4641,0;-13.3564,9.5981,0;3.1961,-6.4641,0;-9.8923,7.5981,0;5.7942,-7.9641,0;-12.4904,9.0981,0;4.0622,-6.9641,0;-10.7583,8.0981,0;4.9282,-7.4641,0;-11.6244,8.5981,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-21.4006,13.6651,0;-20.9006,14.5311,0;-21.5836,14.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-20.0346,14.0311,0;-20.5346,13.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-19.1686,13.5311,0;-19.6686,12.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-18.3026,13.0311,0;-18.8026,12.1651,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-4.9462,4.1651,0;-4.4462,5.0311,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-17.4365,12.5311,0;-17.9365,11.6651,0;-.884,-3.5311,0;-1.384,-4.3971,0;-5.8122,4.6651,0;-5.3122,5.5311,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-16.5705,12.0311,0;-17.0705,11.1651,0;-.018,-4.0311,0;-.518,-4.8971,0;-6.6782,5.1651,0;-6.1782,6.0311,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-15.7045,11.5311,0;-16.2045,10.6651,0;.8481,-4.5311,0;.3481,-5.3971,0;-7.5442,5.6651,0;-7.0442,6.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-14.8385,11.0311,0;-15.3385,10.1651,0;1.7141,-5.0311,0;1.2141,-5.8971,0;-8.4103,6.1651,0;-7.9103,7.0311,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-13.9724,10.5311,0;-14.4724,9.6651,0;2.5801,-5.5311,0;2.0801,-6.3971,0;-9.2763,6.6651,0;-8.7763,7.5311,0;6.4102,-8.8971,0;6.9102,-8.0311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;3.4461,-6.0311,0;2.9461,-6.8971,0;-10.1423,7.1651,0;-9.6423,8.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-11.0083,7.6651,0;-10.5083,8.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-.8481,6.2631,0;-.3481,7.1292,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;3.299,4.9462,0;
DuplicatesChEBI185177_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185177_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185177_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185177_s0_p0.sdf