CompChem-Database: details for selected entry

ChEBI190170_s0 (104254)

FormulaC48H86NO8P
MW836.18
InChIKeyFFPFWVHSVNGQKW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds144
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.62
logP13.2446
PSA118.17
MR247.42
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-458.09038
PM7_Total_Energy_ev-9783.48593
PM7_Electronic_Energy_ev-142336.30237
PM7_Dipole_Debye17.11138
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.213
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang781.04
PM7_COSMO_Volue_cubic_ang1221.95
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev8.213
PM7_Energy_Gap_ev7.464
PM7_Global_Hardness_ev3.732
PM7_Global_Softness_ev0.2679528403001072
PM7_Chemical_Potential_ev-4.481
PM7_Electronigativity_ev4.481
PM7_Back_Donation_Energy_ev-0.933
PM7_Electrophilicity_ev2.6901609056806004
OPENEYE_Name[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,32,34,46H,6-13,15,17-19,24-25,27,29-31,33,35-45H2,1-5H3
InChI_3D1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,32,34,46H,6-13,15,17-19,24-25,27,29-31,33,35-45H2,1-5H3/p+1/b16-14-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1
AuxInfo1/0/N:13,14,15,16,17,27,28,34,35,30,39,22,40,8,36,6,31,20,23,4,9,2,10,18,24,1,32,3,37,19,41,5,43,7,42,21,38,29,33,25,26,44,45,46,47,48,11,12,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s21s25;s22;s23;s24;s26;s27s30;s28;s31;s32;s33;s35;s36s39;s37;s38;s41s42;;s44;;;s46s47;s15s16s17s44;;d11;d12;;s11s46;s12s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-9.5,-14.5981,0;-8.634,-14.0981,0;-7,-1.7321,0;-8.634,-4.0981,0;7,3.4641,0;-9.5,-22.5981,0;-17.5,-2.5981,0;-16.5,-1.5981,0;-16.5,-3.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.5,-15.5981,0;-8.634,-13.0981,0;-6,-1.7321,0;-8.634,-5.0981,0;6,3.4641,0;-9.5,-21.5981,0;-5,-1.7321,0;4,3.4641,0;-9.5,-16.5981,0;-8.634,-12.0981,0;-8.634,-6.0981,0;5,3.4641,0;-9.5,-20.5981,0;-9.5,-17.5981,0;-8.634,-11.0981,0;-8.634,-7.0981,0;-9.5,-19.5981,0;-9.5,-18.5981,0;-8.634,-10.0981,0;-8.634,-8.0981,0;-8.634,-9.0981,0;-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,-3.5981,0;-7.5,-.866,0;-7.7679,-3.5981,0;-12.5,-1.5981,0;-7.5,-2.5981,0;-9.5,-3.5981,0;-13.5,-2.5981,0;-11.5,-2.5981,0;-12.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.933,-14.3481,0;-8.201,-14.3481,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,-22.5981,0;-10,-22.5981,0;-9.5,-23.0981,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-18,-2.5981,0;-17,-1.5981,0;-16,-1.5981,0;-16.5,-1.0981,0;-16,-3.5981,0;-17,-3.5981,0;-16.5,-4.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9,-15.5981,0;-10,-15.5981,0;-9.134,-13.0981,0;-8.134,-13.0981,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,-5.0981,0;-9.134,-5.0981,0;6,3.9641,0;6,2.9641,0;-10,-21.5981,0;-9,-21.5981,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,-16.5981,0;-10,-16.5981,0;-9.134,-12.0981,0;-8.134,-12.0981,0;-8.134,-6.0981,0;-9.134,-6.0981,0;5,3.9641,0;5,2.9641,0;-10,-20.5981,0;-9,-20.5981,0;-9,-17.5981,0;-10,-17.5981,0;-9.134,-11.0981,0;-8.134,-11.0981,0;-8.134,-7.0981,0;-9.134,-7.0981,0;-10,-19.5981,0;-9,-19.5981,0;-9,-18.5981,0;-10,-18.5981,0;-9.134,-10.0981,0;-8.134,-10.0981,0;-8.134,-8.0981,0;-9.134,-8.0981,0;-9.134,-9.0981,0;-8.134,-9.0981,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-9.5,-2.0981,0;
DuplicatesChEBI190170_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190170_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190170_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190170_s0.sdf