CompChem-Database: details for selected entry

ChEBI180874_s0 (96656)

FormulaC48H88NO8P
MW838.2
InChIKeyKISSKTFZLUEROR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds146
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.68
logP13.4686
PSA118.17
MR247.894
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-470.53839
PM7_Total_Energy_ev-9810.99325
PM7_Electronic_Energy_ev-127540.36328
PM7_Dipole_Debye22.10637
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.858
PM7_LUMO_Energy_ev-1.312
PM7_COSMO_Area_square_ang868.97
PM7_COSMO_Volue_cubic_ang1191.72
PM7_Electron_Affinity_ev1.312
PM7_Ionization_Energy_ev7.858
PM7_Energy_Gap_ev6.546
PM7_Global_Hardness_ev3.273
PM7_Global_Softness_ev0.30553009471432935
PM7_Chemical_Potential_ev-4.585
PM7_Electronigativity_ev4.585
PM7_Back_Donation_Energy_ev-0.81825
PM7_Electrophilicity_ev3.2114611976779712
OPENEYE_Name[(2~{R})-2-docosanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=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)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,30,32,46H,6-8,10,12-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3
InChI_3D1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,30,32,46H,6-8,10,12-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3/p+1/b11-9-,17-15-,26-21-,32-30-/t46-/m1/s1
AuxInfo1/0/N:12,11,13,14,15,23,19,27,7,29,5,31,17,33,3,35,1,37,16,39,2,41,43,42,40,4,38,18,36,6,34,8,32,20,30,24,28,25,26,21,22,44,45,46,47,48,9,10,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s20;s21s24;s22;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s13s14s15s44;;d9;d10;;s9s46;s10s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;7,3.4641,0;8.634,1.0981,0;-2,-3.4641,0;8.634,-19.9019,0;17.5,2.5981,0;16.5,3.5981,0;16.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;6,3.4641,0;8.634,.0981,0;8.634,-18.9019,0;4,3.4641,0;5,3.4641,0;8.634,-.9019,0;8.634,-17.9019,0;8.634,-1.9019,0;8.634,-16.9019,0;8.634,-2.9019,0;8.634,-15.9019,0;8.634,-3.9019,0;8.634,-14.9019,0;8.634,-4.9019,0;8.634,-13.9019,0;8.634,-5.9019,0;8.634,-12.9019,0;8.634,-6.9019,0;8.634,-11.9019,0;8.634,-7.9019,0;8.634,-10.9019,0;8.634,-8.9019,0;8.634,-9.9019,0;15.5,2.5981,0;14.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;16.5,2.5981,0;12.5,1.5981,0;7.5,4.3301,0;7.7679,1.5981,0;12.5,3.5981,0;7.5,2.5981,0;9.5,1.5981,0;13.5,2.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,-19.9019,0;9.134,-19.9019,0;8.634,-20.4019,0;17.5,2.0981,0;17.5,3.0981,0;18,2.5981,0;17,3.5981,0;16,3.5981,0;16.5,4.0981,0;16,1.5981,0;17,1.5981,0;16.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,3.9641,0;3,2.9641,0;6,3.9641,0;6,2.9641,0;8.134,.0981,0;9.134,.0981,0;9.134,-18.9019,0;8.134,-18.9019,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;8.134,-.9019,0;9.134,-.9019,0;9.134,-17.9019,0;8.134,-17.9019,0;8.134,-1.9019,0;9.134,-1.9019,0;9.134,-16.9019,0;8.134,-16.9019,0;8.134,-2.9019,0;9.134,-2.9019,0;9.134,-15.9019,0;8.134,-15.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-14.9019,0;8.134,-14.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-13.9019,0;8.134,-13.9019,0;8.134,-5.9019,0;9.134,-5.9019,0;9.134,-12.9019,0;8.134,-12.9019,0;8.134,-6.9019,0;9.134,-6.9019,0;9.134,-11.9019,0;8.134,-11.9019,0;8.134,-7.9019,0;9.134,-7.9019,0;9.134,-10.9019,0;8.134,-10.9019,0;8.134,-8.9019,0;9.134,-8.9019,0;9.134,-9.9019,0;8.134,-9.9019,0;15.5,2.0981,0;15.5,3.0981,0;14.5,3.0981,0;14.5,2.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;
DuplicatesChEBI180874_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180874_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180874_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180874_s0.sdf