CompChem-Database: details for selected entry

ChEBI187458_s0_p0 (101880)

FormulaC49H94NO8P
MW856.26
InChIKeyINEGCSSQPPHJAY-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds152
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.6
logP15.4298
PSA144.19
MR253.982
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-574.98996
PM7_Total_Energy_ev-10018.54711
PM7_Electronic_Energy_ev-135256.2021
PM7_Dipole_Debye1.78038
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.517
PM7_LUMO_Energy_ev-0.601
PM7_COSMO_Area_square_ang889.65
PM7_COSMO_Volue_cubic_ang1242.93
PM7_Electron_Affinity_ev0.601
PM7_Ionization_Energy_ev9.517
PM7_Energy_Gap_ev8.916
PM7_Global_Hardness_ev4.458
PM7_Global_Softness_ev0.2243158366980709
PM7_Chemical_Potential_ev-5.059
PM7_Electronigativity_ev5.059
PM7_Back_Donation_Energy_ev-1.1145
PM7_Electrophilicity_ev2.8705115522655897
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-ethyl] docosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,47H,3-10,12,14-16,18,20-46,50H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,47H,3-10,12,14-16,18,20-46,50H2,1-2H3,(H,53,54)/b13-11-,19-17-/t47-/m1/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,42,11,44,17,43,22,41,26,39,30,37,34,35,31,32,27,28,23,24,18,19,12,13,45,46,47,48,49,5,6,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,42,11,44,17,43,22,41,26,39,30,37,34,35,31,32,27,28,23,24,18,19,12,13,45,46,47,48,49,5,6,50,51,52,54,53,55,57,58,56,59/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35;s36;s37;s38;s39;s40;s41;s42s43;;s45;;;s47s48;s45;d5;d6;;;s5s47;s6s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;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;s50;s50;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;-6.366,14.4904,0;2,-5.1962,0;-6.366,35.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;-6.366,15.4904,0;1.5,-4.3301,0;-6.366,34.4904,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;-6.366,16.4904,0;1,-3.4641,0;-6.366,33.4904,0;-3.5,4.3301,0;-6.5,9.5263,0;-6.366,17.4904,0;-6.366,32.4904,0;-4,5.1962,0;-6,8.6603,0;-6.366,18.4904,0;-6.366,31.4904,0;-4.5,6.0622,0;-5.5,7.7942,0;-6.366,19.4904,0;-6.366,30.4904,0;-5,6.9282,0;-6.366,20.4904,0;-6.366,29.4904,0;-6.366,21.4904,0;-6.366,28.4904,0;-6.366,22.4904,0;-6.366,27.4904,0;-6.366,23.4904,0;-6.366,26.4904,0;-6.366,24.4904,0;-6.366,25.4904,0;-2.5,15.9904,0;-2.5,14.9904,0;-6.5,12.9904,0;-4.5,12.9904,0;-5.5,12.9904,0;-2.5,16.9904,0;-9,12.1244,0;-7.2321,13.9904,0;-1.5,12.9904,0;-2.5,11.9904,0;-7.5,12.9904,0;-5.5,13.9904,0;-2.5,13.9904,0;-3.5,12.9904,0;-2.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-6.866,35.4904,0;-5.866,35.4904,0;-6.366,35.9904,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.866,15.4904,0;-5.866,15.4904,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.866,34.4904,0;-6.866,34.4904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;-6.866,16.4904,0;-5.866,16.4904,0;1.433,-3.2141,0;.567,-3.7141,0;-5.866,33.4904,0;-6.866,33.4904,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.866,17.4904,0;-5.866,17.4904,0;-5.866,32.4904,0;-6.866,32.4904,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.866,18.4904,0;-5.866,18.4904,0;-5.866,31.4904,0;-6.866,31.4904,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.866,19.4904,0;-5.866,19.4904,0;-5.866,30.4904,0;-6.866,30.4904,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.866,20.4904,0;-5.866,20.4904,0;-5.866,29.4904,0;-6.866,29.4904,0;-6.866,21.4904,0;-5.866,21.4904,0;-5.866,28.4904,0;-6.866,28.4904,0;-6.866,22.4904,0;-5.866,22.4904,0;-5.866,27.4904,0;-6.866,27.4904,0;-6.866,23.4904,0;-5.866,23.4904,0;-5.866,26.4904,0;-6.866,26.4904,0;-6.866,24.4904,0;-5.866,24.4904,0;-5.866,25.4904,0;-6.866,25.4904,0;-3,15.9904,0;-2,15.9904,0;-2,14.9904,0;-3,14.9904,0;-6.5,12.4904,0;-6.5,13.4904,0;-4.5,13.4904,0;-4.5,12.4904,0;-5.5,12.4904,0;-2.933,17.2404,0;-2.067,17.2404,0;-2.067,11.7404,0;
DuplicatesChEBI187458_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187458_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187458_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187458_s0_p0.sdf