CompChem-Database: details for selected entry

ChEBI184686_s0_p0 (99380)

FormulaC53H106NO8P
MW916.4
InChIKeyUIMLITFKIXAPEO-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds168
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP20.18
logP16.5606
PSA121.41
MR274.346
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.00286
PM7_Total_Energy_ev-10673.49799
PM7_Electronic_Energy_ev-158293.4418
PM7_Dipole_Debye4.41568
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.887
PM7_LUMO_Energy_ev-0.353
PM7_COSMO_Area_square_ang949.31
PM7_COSMO_Volue_cubic_ang1370.01
PM7_Electron_Affinity_ev0.353
PM7_Ionization_Energy_ev8.887
PM7_Energy_Gap_ev8.534
PM7_Global_Hardness_ev4.267
PM7_Global_Softness_ev0.23435669088352473
PM7_Chemical_Potential_ev-4.62
PM7_Electronigativity_ev4.62
PM7_Back_Donation_Energy_ev-1.06675
PM7_Electrophilicity_ev2.5011014764471526
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-docosanoyloxy-ethyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C53H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h51H,5-50H2,1-4H3,(H,57,58)/f/h57H
InChI_3D1S/C53H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h51H,5-50H2,1-4H3,(H,57,58)/t51-/m0/s1
AuxInfo1/1/N:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,42,41,46,45,48,47,43,44,39,40,35,36,31,32,27,28,23,24,19,20,15,16,11,12,7,8,49,50,51,52,53,1,2,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,42,41,46,45,48,47,43,44,39,40,35,36,31,32,27,28,23,24,19,20,15,16,11,12,7,8,49,50,51,52,53,1,2,54,55,56,58,57,59,61,62,60,63/E:(3,4)/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;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;s41s43;s42;s44;s46s47;;s49;;;s51s52;s5s6s49;d1;d2;;;s1s51;s2s53;s50;s52;d57s58s61s62;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s58;/rC:;-1.2321,2.5981,0;15.4545,-11.2321,0;-21.1506,14.0981,0;-2.3301,6.6962,0;-1.4641,8.1962,0;-.5,-.866,0;-2.0981,3.0981,0;14.5884,-10.7321,0;-20.2846,13.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;13.7224,-10.2321,0;-19.4186,13.0981,0;-.134,-2.2321,0;-3.8301,4.0981,0;12.8564,-9.7321,0;-18.5526,12.5981,0;.7321,-2.7321,0;-4.6962,4.5981,0;11.9904,-9.2321,0;-17.6865,12.0981,0;1.5981,-3.2321,0;-5.5622,5.0981,0;11.1243,-8.7321,0;-16.8205,11.5981,0;2.4641,-3.7321,0;-6.4282,5.5981,0;10.2583,-8.2321,0;-15.9545,11.0981,0;3.3301,-4.2321,0;-7.2942,6.0981,0;9.3923,-7.7321,0;-15.0885,10.5981,0;4.1962,-4.7321,0;-8.1603,6.5981,0;8.5263,-7.2321,0;-14.2224,10.0981,0;5.0622,-5.2321,0;-9.0263,7.0981,0;7.6603,-6.7321,0;-13.3564,9.5981,0;5.9282,-5.7321,0;-9.8923,7.5981,0;6.7942,-6.2321,0;-12.4904,9.0981,0;-10.7583,8.0981,0;-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;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-21.4006,13.6651,0;-20.9006,14.5311,0;-21.5836,14.3481,0;-2.0801,6.2631,0;-2.5801,7.1292,0;-2.7631,6.4462,0;-.9641,8.1962,0;-1.9641,8.1962,0;-1.4641,8.6962,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;14.3384,-11.1651,0;14.8384,-10.299,0;-20.0346,14.0311,0;-20.5346,13.1651,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;13.4724,-10.6651,0;13.9724,-9.799,0;-19.1686,13.5311,0;-19.6686,12.6651,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;12.6064,-10.1651,0;13.1064,-9.299,0;-18.3026,13.0311,0;-18.8026,12.1651,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;11.7404,-9.6651,0;12.2404,-8.799,0;-17.4365,12.5311,0;-17.9365,11.6651,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;10.8743,-9.1651,0;11.3743,-8.299,0;-16.5705,12.0311,0;-17.0705,11.1651,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;10.0083,-8.6651,0;10.5083,-7.799,0;-15.7045,11.5311,0;-16.2045,10.6651,0;3.5801,-3.799,0;3.0801,-4.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;9.1423,-8.1651,0;9.6423,-7.299,0;-14.8385,11.0311,0;-15.3385,10.1651,0;4.4462,-4.299,0;3.9462,-5.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;8.2763,-7.6651,0;8.7763,-6.799,0;-13.9724,10.5311,0;-14.4724,9.6651,0;5.3122,-4.799,0;4.8122,-5.6651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;7.4102,-7.1651,0;7.9103,-6.299,0;-13.1064,10.0311,0;-13.6064,9.1651,0;6.1782,-5.299,0;5.6782,-6.1651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;6.5442,-6.6651,0;7.0442,-5.799,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-11.0083,7.6651,0;-10.5083,8.5311,0;-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;3.299,4.9462,0;
DuplicatesChEBI184686_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p0.sdf