CompChem-Database: details for selected entry

ChEBI184137_s0 (98860)

FormulaC50H82NO8P
MW856.17
InChIKeyQXFLCSRGTJSRSB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds142
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.99
logP13.1288
PSA118.17
MR255.138
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-373.17464
PM7_Total_Energy_ev-9972.37846
PM7_Electronic_Energy_ev-148538.01647
PM7_Dipole_Debye18.52505
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.857
PM7_LUMO_Energy_ev-1.123
PM7_COSMO_Area_square_ang733.22
PM7_COSMO_Volue_cubic_ang1258.93
PM7_Electron_Affinity_ev1.123
PM7_Ionization_Energy_ev7.857
PM7_Energy_Gap_ev6.734
PM7_Global_Hardness_ev3.367
PM7_Global_Softness_ev0.297000297000297
PM7_Chemical_Potential_ev-4.49
PM7_Electronigativity_ev4.49
PM7_Back_Donation_Energy_ev-0.84175
PM7_Electrophilicity_ev2.9937778437778437
OPENEYE_Name[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25,27-28,30-31,33-34,36,48H,6-8,10,12-13,18-19,24,26,29,32,35,37-47H2,1-5H3
InChI_3D1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25,27-28,30-31,33-34,36,48H,6-8,10,12-13,18-19,24,26,29,32,35,37-47H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1
AuxInfo1/0/N:22,21,23,24,25,39,33,44,15,41,11,35,29,17,7,13,3,31,26,9,1,5,2,28,6,27,10,4,32,8,14,30,18,12,36,16,42,34,45,40,43,37,38,46,47,48,49,50,19,20,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20;s22;s34s37;s35;s36;s38;s39s41;s42s43;;s46;;;s48s49;s23s24s25s46;;d19;d20;;s19s48;s20s50;s47;s49;s52d55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-15.9641,0;-12.866,-13.9641,0;-.5,2.5981,0;-3,-1.7321,0;-13.732,-16.4641,0;-12,-13.4641,0;-1.5,4.3301,0;-5,-1.7321,0;-13.732,-18.4641,0;-12,-11.4641,0;-1,5.1962,0;-5.5,-2.5981,0;-14.5981,-18.9641,0;-11.134,-10.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-14.5981,-23.9641,0;-20,-3.4641,0;-19,-2.4641,0;-19,-4.4641,0;-.5,.866,0;-1.5,-.866,0;-12.866,-14.9641,0;-1,3.4641,0;-4,-1.7321,0;-13.732,-17.4641,0;-12,-12.4641,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14.5981,-19.9641,0;-11.134,-9.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-14.5981,-22.9641,0;-7.5,-2.5981,0;-14.5981,-20.9641,0;-11.134,-8.9641,0;-11.134,-6.9641,0;-14.5981,-21.9641,0;-11.134,-7.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-15,-4.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.433,-16.2141,0;-13.299,-13.7141,0;0,2.5981,0;-2.75,-2.1651,0;-14.1651,-16.2141,0;-11.567,-13.7141,0;-2,4.3301,0;-5.25,-1.299,0;-13.299,-18.7141,0;-12.433,-11.2141,0;-.5,5.1962,0;-5.25,-3.0311,0;-15.0311,-18.7141,0;-10.701,-11.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,-23.9641,0;-15.0981,-23.9641,0;-14.5981,-24.4641,0;-20,-3.9641,0;-20,-2.9641,0;-20.5,-3.4641,0;-19.5,-2.4641,0;-18.5,-2.4641,0;-19,-1.9641,0;-18.5,-4.4641,0;-19.5,-4.4641,0;-19,-4.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-14.9641,0;-12.366,-14.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.232,-17.4641,0;-14.232,-17.4641,0;-12.5,-12.4641,0;-11.5,-12.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.0981,-19.9641,0;-15.0981,-19.9641,0;-11.634,-9.9641,0;-10.634,-9.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-15.0981,-22.9641,0;-14.0981,-22.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.0981,-20.9641,0;-15.0981,-20.9641,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-15.0981,-21.9641,0;-14.0981,-21.9641,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;
DuplicatesChEBI184137_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184137_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184137_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184137_s0.sdf