CompChem-Database: details for selected entry

ChEBI178172_s0 (94319)

FormulaC54H104NO8P
MW926.39
InChIKeyUPYIIISLYUFMDM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds168
Rotat_Bonds53
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP17.95
logP16.2572
PSA118.17
MR277.684
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-566.09768
PM7_Total_Energy_ev-10766.34358
PM7_Electronic_Energy_ev-169558.25333
PM7_Dipole_Debye18.38393
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.185
PM7_LUMO_Energy_ev-0.716
PM7_COSMO_Area_square_ang842.55
PM7_COSMO_Volue_cubic_ang1408.25
PM7_Electron_Affinity_ev0.716
PM7_Ionization_Energy_ev8.185
PM7_Energy_Gap_ev7.469
PM7_Global_Hardness_ev3.7345
PM7_Global_Softness_ev0.2677734636497523
PM7_Chemical_Potential_ev-4.4505
PM7_Electronigativity_ev4.4505
PM7_Back_Donation_Energy_ev-0.933625
PM7_Electrophilicity_ev2.6518878363904137
OPENEYE_Name[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-tetracosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,52H,6-14,16,18-20,22,24-51H2,1-5H3
InChI_3D1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,52H,6-14,16,18-20,22,24-51H2,1-5H3/p+1/b17-15-,23-21-/t52-/m1/s1
AuxInfo1/0/N:8,7,9,10,11,18,17,24,23,28,19,32,13,36,3,39,1,41,12,43,2,45,4,47,14,49,48,20,46,25,44,29,42,33,40,37,38,34,35,30,31,26,27,21,22,15,16,50,51,52,53,54,5,6,55,57,58,56,59,60,62,63,61,64/E:(3,4,5)(58,59)/CRV:55+1,58-1/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s35;s36;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47s48;;s50;;;s52s53;s9s10s11s50;;d5;d6;;s5s52;s6s54;s51;s53;s56d59s62s63;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,4.9641,0;2,-5.1962,0;13.134,27.9641,0;22,3.4641,0;21,2.4641,0;21,4.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,5.9641,0;1.5,-4.3301,0;13.134,26.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,25.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,24.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,23.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,22.9641,0;5.5,2.5981,0;13.134,10.9641,0;13.134,21.9641,0;13.134,11.9641,0;13.134,20.9641,0;13.134,12.9641,0;13.134,19.9641,0;13.134,13.9641,0;13.134,18.9641,0;13.134,14.9641,0;13.134,17.9641,0;13.134,15.9641,0;13.134,16.9641,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;17,4.4641,0;12,1.7321,0;12.2679,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,27.9641,0;13.634,27.9641,0;13.134,28.4641,0;22,3.9641,0;22,2.9641,0;22.5,3.4641,0;21.5,2.4641,0;20.5,2.4641,0;21,1.9641,0;20.5,4.4641,0;21.5,4.4641,0;21,4.9641,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,26.9641,0;12.634,26.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,25.9641,0;12.634,25.9641,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;13.634,24.9641,0;12.634,24.9641,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,8.9641,0;13.634,8.9641,0;13.634,23.9641,0;12.634,23.9641,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,9.9641,0;13.634,9.9641,0;13.634,22.9641,0;12.634,22.9641,0;5.5,2.0981,0;5.5,3.0981,0;12.634,10.9641,0;13.634,10.9641,0;13.634,21.9641,0;12.634,21.9641,0;12.634,11.9641,0;13.634,11.9641,0;13.634,20.9641,0;12.634,20.9641,0;12.634,12.9641,0;13.634,12.9641,0;13.634,19.9641,0;12.634,19.9641,0;12.634,13.9641,0;13.634,13.9641,0;13.634,18.9641,0;12.634,18.9641,0;12.634,14.9641,0;13.634,14.9641,0;13.634,17.9641,0;12.634,17.9641,0;12.634,15.9641,0;13.634,15.9641,0;13.634,16.9641,0;12.634,16.9641,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;
DuplicatesChEBI178172_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178172_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178172_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178172_s0.sdf