CompChem-Database: details for selected entry

ChEBI180059_s0_p0 (95986)

FormulaC44H76NO10P
MW810.06
InChIKeyQVNDUFCXLAYJIL-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.8
logP11.8704
PSA181.49
MR230.297
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-556.59726
PM7_Total_Energy_ev-9749.33763
PM7_Electronic_Energy_ev-125745.15077
PM7_Dipole_Debye3.25245
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.57
PM7_LUMO_Energy_ev-0.608
PM7_COSMO_Area_square_ang771.09
PM7_COSMO_Volue_cubic_ang1137.76
PM7_Electron_Affinity_ev0.608
PM7_Ionization_Energy_ev9.57
PM7_Energy_Gap_ev8.962
PM7_Global_Hardness_ev4.481
PM7_Global_Softness_ev0.2231644722160232
PM7_Chemical_Potential_ev-5.089
PM7_Electronigativity_ev5.089
PM7_Back_Donation_Energy_ev-1.12025
PM7_Electrophilicity_ev2.889747935728632
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1
AuxInfo1/1/N:15,14,25,19,31,7,27,3,21,16,9,1,5,2,18,17,6,4,10,22,8,28,33,20,37,26,39,32,38,36,34,35,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,25,19,31,7,27,3,21,16,9,1,5,2,18,17,6,4,10,22,8,28,33,20,37,26,39,32,38,36,34,35,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23;s24;s25s27;s26;s28;s29;s30;s32s35;s33;s34;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-15.866,0;-12.5,-13.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,-16.366,0;-13.366,-13.366,0;-13.366,-3.366,0;-11,-1.7321,0;-9.5,1.134,0;-1.5,4.3301,0;-11.634,-21.366,0;-.5,.866,0;-1.5,-.866,0;-12.5,-14.866,0;-1,3.4641,0;-4,-1.7321,0;-11.634,-17.366,0;-13.366,-12.366,0;-13.366,-4.366,0;-10,-1.7321,0;-11.634,-20.366,0;-5,-1.7321,0;-11.634,-18.366,0;-13.366,-11.366,0;-13.366,-5.366,0;-9,-1.7321,0;-11.634,-19.366,0;-6,-1.7321,0;-13.366,-10.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-9.366,0;-13.366,-7.366,0;-13.366,-8.366,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-8.634,.634,0;-12.5,3.134,0;-10.366,.634,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.933,-16.116,0;-12.067,-13.616,0;0,2.5981,0;-2.75,-2.1651,0;-11.201,-16.116,0;-13.799,-13.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,-21.366,0;-11.134,-21.366,0;-11.634,-21.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-14.866,0;-13,-14.866,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,-17.366,0;-11.134,-17.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-11.134,-20.366,0;-12.134,-20.366,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,-18.366,0;-11.134,-18.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,-19.366,0;-12.134,-19.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-8.366,0;-13.866,-8.366,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-9.5,2.634,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-10.366,.134,0;-13.75,2.567,0;
DuplicatesChEBI180059_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180059_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180059_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180059_s0_p0.sdf