CompChem-Database: details for selected entry

ChEBI191361_s0_p0 (105189)

FormulaC49H86NO8P
MW848.19
InChIKeyJWOCZZMDIHXGFP-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds144
Rotat_Bonds46
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.57
logP14.5338
PSA144.19
MR252.086
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-481.93633
PM7_Total_Energy_ev-9907.43443
PM7_Electronic_Energy_ev-143353.35741
PM7_Dipole_Debye3.4083
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.574
PM7_LUMO_Energy_ev-0.456
PM7_COSMO_Area_square_ang762.55
PM7_COSMO_Volue_cubic_ang1229.2
PM7_Electron_Affinity_ev0.456
PM7_Ionization_Energy_ev9.574
PM7_Energy_Gap_ev9.118
PM7_Global_Hardness_ev4.559
PM7_Global_Softness_ev0.21934634788330773
PM7_Chemical_Potential_ev-5.015
PM7_Electronigativity_ev5.015
PM7_Back_Donation_Energy_ev-1.13975
PM7_Electrophilicity_ev2.7583050010967316
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-46,50H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t47-/m1/s1
AuxInfo1/1/N:16,15,27,21,32,9,36,7,37,19,33,5,29,3,23,17,11,1,12,2,24,30,34,38,18,40,4,42,6,44,20,43,8,41,10,39,22,35,28,31,25,26,45,46,47,48,49,13,14,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:16,15,27,21,32,9,36,7,37,19,33,5,29,3,23,17,11,1,12,2,24,30,34,38,18,40,4,42,6,44,20,43,8,41,10,39,22,35,28,31,25,26,45,46,47,48,49,13,14,50,51,52,54,53,55,57,58,56,59/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29;s30;s31;s32;s33s36;s34;s35;s38;s39;s40;s41;s42s43;;s45;;;s47s48;s45;d13;d14;;;s13s47;s14s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s50;s50;s54;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-12,14.2679,0;-11.134,13.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-12,22.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12,15.2679,0;-11.134,12.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12,21.2679,0;-7.5,-2.5981,0;-12,16.2679,0;-11.134,11.7679,0;-11.134,1.7679,0;-12,20.2679,0;-12,17.2679,0;-11.134,10.7679,0;-11.134,2.7679,0;-12,19.2679,0;-12,18.2679,0;-11.134,9.7679,0;-11.134,3.7679,0;-11.134,8.7679,0;-11.134,4.7679,0;-11.134,7.7679,0;-11.134,5.7679,0;-11.134,6.7679,0;-15,1.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.433,14.0179,0;-10.701,14.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,22.2679,0;-12.5,22.2679,0;-12,22.7679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,15.2679,0;-12.5,15.2679,0;-11.634,12.7679,0;-10.634,12.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-12.5,21.2679,0;-11.5,21.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,16.2679,0;-12.5,16.2679,0;-11.634,11.7679,0;-10.634,11.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-12.5,20.2679,0;-11.5,20.2679,0;-11.5,17.2679,0;-12.5,17.2679,0;-11.634,10.7679,0;-10.634,10.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-12.5,19.2679,0;-11.5,19.2679,0;-11.5,18.2679,0;-12.5,18.2679,0;-11.634,9.7679,0;-10.634,9.7679,0;-10.634,3.7679,0;-11.634,3.7679,0;-11.634,8.7679,0;-10.634,8.7679,0;-10.634,4.7679,0;-11.634,4.7679,0;-11.634,7.7679,0;-10.634,7.7679,0;-10.634,5.7679,0;-11.634,5.7679,0;-11.634,6.7679,0;-10.634,6.7679,0;-14.5,1.2679,0;-15.5,1.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-15.433,-2.9821,0;
DuplicatesChEBI191361_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p0.sdf