CompChem-Database: details for selected entry

ChEBI186271_s0 (100815)

FormulaC52H100NO8P
MW898.34
InChIKeyYCDLJHRXGRSIFK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds162
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.97
logP15.477
PSA118.17
MR268.07
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-550.05192
PM7_Total_Energy_ev-10466.51924
PM7_Electronic_Energy_ev-149013.027
PM7_Dipole_Debye19.41114
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.094
PM7_LUMO_Energy_ev-0.776
PM7_COSMO_Area_square_ang889.35
PM7_COSMO_Volue_cubic_ang1309.14
PM7_Electron_Affinity_ev0.776
PM7_Ionization_Energy_ev8.094
PM7_Energy_Gap_ev7.318
PM7_Global_Hardness_ev3.659
PM7_Global_Softness_ev0.2732987154960372
PM7_Chemical_Potential_ev-4.435
PM7_Electronigativity_ev4.435
PM7_Back_Donation_Energy_ev-0.91475
PM7_Electrophilicity_ev2.687786963651271
OPENEYE_Name[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-docosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,50H,6-13,15,17-19,21,23-49H2,1-5H3
InChI_3D1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,50H,6-13,15,17-19,21,23-49H2,1-5H3/p+1/b16-14-,22-20-/t50-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,36,1,39,12,41,2,43,4,45,14,47,20,46,25,44,29,42,33,40,37,38,34,35,30,31,26,27,21,22,15,16,48,49,50,51,52,5,6,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45s46;;s48;;;s50s51;s9s10s11s48;;d5;d6;;s5s50;s6s52;s49;s51;s54d57s60s61;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;/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;13.134,25.9641,0;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;13.134,24.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,23.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,22.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,21.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,20.9641,0;5.5,2.5981,0;13.134,10.9641,0;13.134,19.9641,0;13.134,11.9641,0;13.134,18.9641,0;13.134,12.9641,0;13.134,17.9641,0;13.134,13.9641,0;13.134,16.9641,0;13.134,14.9641,0;13.134,15.9641,0;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;12.634,25.9641,0;13.634,25.9641,0;13.134,26.4641,0;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;13.634,24.9641,0;12.634,24.9641,0;.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;13.634,23.9641,0;12.634,23.9641,0;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;13.634,22.9641,0;12.634,22.9641,0;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;13.634,21.9641,0;12.634,21.9641,0;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;13.634,20.9641,0;12.634,20.9641,0;5.5,2.0981,0;5.5,3.0981,0;12.634,10.9641,0;13.634,10.9641,0;13.634,19.9641,0;12.634,19.9641,0;12.634,11.9641,0;13.634,11.9641,0;13.634,18.9641,0;12.634,18.9641,0;12.634,12.9641,0;13.634,12.9641,0;13.634,17.9641,0;12.634,17.9641,0;12.634,13.9641,0;13.634,13.9641,0;13.634,16.9641,0;12.634,16.9641,0;12.634,14.9641,0;13.634,14.9641,0;13.634,15.9641,0;12.634,15.9641,0;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;
DuplicatesChEBI186271_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186271_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186271_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186271_s0.sdf