CompChem-Database: details for selected entry

ChEBI186280_s0_p0 (100824)

FormulaC49H82NO8P
MW844.16
InChIKeyLTWUNPPGHIBYFN-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.26
logP14.0858
PSA144.19
MR251.138
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-432.49632
PM7_Total_Energy_ev-9852.0441
PM7_Electronic_Energy_ev-141812.57177
PM7_Dipole_Debye5.13009
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.331
PM7_LUMO_Energy_ev-0.366
PM7_COSMO_Area_square_ang774.08
PM7_COSMO_Volue_cubic_ang1219.46
PM7_Electron_Affinity_ev0.366
PM7_Ionization_Energy_ev9.331
PM7_Energy_Gap_ev8.965
PM7_Global_Hardness_ev4.4825
PM7_Global_Softness_ev0.22308979364194087
PM7_Chemical_Potential_ev-4.8485
PM7_Electronigativity_ev4.8485
PM7_Back_Donation_Energy_ev-1.120625
PM7_Electrophilicity_ev2.6221921081985498
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI1/C49H82NO8P/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/h11-14,17-20,23-26,29-32,47H,3-10,15-16,21-22,27-28,33-46,50H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C49H82NO8P/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/h11-14,17-20,23-26,29-32,47H,3-10,15-16,21-22,27-28,33-46,50H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-/m1/s1
AuxInfo1/1/N:19,20,33,34,41,42,35,36,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,37,38,43,44,39,40,31,32,45,46,47,48,49,17,18,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:19,20,33,34,41,42,35,36,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,37,38,43,44,39,40,31,32,45,46,47,48,49,17,18,50,51,52,54,53,55,57,58,56,59/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s28;s29;s30;s31;s32;s33s35;s34s36;s37s39;s38s40;;s45;;;s47s48;s45;d17;d18;;;s17s47;s18s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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:;2.8923,18.2583,0;-1,1.7321,0;1.1603,17.2583,0;-.5,-.866,0;2.8923,19.2583,0;-2,1.7321,0;1.1603,16.2583,0;-2.5,-.866,0;4.6244,20.2583,0;-3,3.4641,0;-.5718,15.2583,0;-3,-1.7321,0;4.6244,21.2583,0;-4,3.4641,0;-.5718,14.2583,0;-7,8.6603,0;-5.768,11.2583,0;-.5,-6.0622,0;8.9545,23.7583,0;-.5,.866,0;2.0263,17.7583,0;-1.5,-.866,0;3.7583,19.7583,0;-2.5,2.5981,0;.2942,15.7583,0;-2.5,-2.5981,0;5.4904,21.7583,0;-4.5,4.3301,0;-1.4378,13.7583,0;-6.5,7.7942,0;-4.9019,11.7583,0;-1,-5.1962,0;8.0885,23.2583,0;-2,-3.4641,0;6.3564,22.2583,0;-5,5.1962,0;-2.3039,13.2583,0;-6,6.9282,0;-4.0359,12.2583,0;-1.5,-4.3301,0;7.2224,22.7583,0;-5.5,6.0622,0;-3.1699,12.7583,0;-6.4019,15.3564,0;-7.268,14.8564,0;-7,10.3923,0;-8,12.1244,0;-7.5,11.2583,0;-5.5359,15.8564,0;-8,8.6603,0;-5.768,10.2583,0;-9.5,14.7224,0;-9.866,13.3564,0;-6.5,9.5263,0;-6.634,11.7583,0;-8.134,14.3564,0;-8.5,12.9904,0;-9,13.8564,0;.5,0,0;3.3253,18.0083,0;-.75,2.1651,0;.7272,17.5083,0;-.25,-1.299,0;2.4593,19.5083,0;-2.25,1.299,0;1.5933,16.0083,0;-2.75,-.433,0;5.0574,20.0083,0;-2.75,3.8971,0;-1.0048,15.5083,0;-3.5,-1.7321,0;4.1913,21.5083,0;-4.25,3.0311,0;-.1388,14.0083,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.2045,23.3253,0;8.7045,24.1913,0;9.3875,24.0083,0;-.067,1.116,0;-.933,.616,0;1.7763,18.1913,0;2.2763,17.3253,0;-1.5,-.366,0;-1.5,-1.366,0;4.0083,19.3253,0;3.5083,20.1913,0;-2.067,2.8481,0;-2.933,2.3481,0;.0442,16.1913,0;.5442,15.3253,0;-2.067,-2.3481,0;-2.933,-2.8481,0;5.7404,21.3253,0;5.2404,22.1913,0;-4.067,4.5801,0;-4.933,4.0801,0;-1.6878,14.1913,0;-1.1878,13.3253,0;-6.933,7.5442,0;-6.067,8.0442,0;-4.6519,11.3253,0;-5.1519,12.1913,0;-1.433,-5.4462,0;-.567,-4.9462,0;7.8385,23.6913,0;8.3385,22.8253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.6064,21.8253,0;6.1064,22.6913,0;-4.567,5.4462,0;-5.433,4.9462,0;-2.5539,13.6913,0;-2.0539,12.8253,0;-6.433,6.6782,0;-5.567,7.1782,0;-3.7859,11.8253,0;-4.2859,12.6913,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.9724,23.1913,0;7.4724,22.3253,0;-5.067,6.3122,0;-5.933,5.8122,0;-3.4199,13.1913,0;-2.9199,12.3253,0;-6.1519,14.9234,0;-6.6519,15.7894,0;-7.518,15.2894,0;-7.018,14.4234,0;-7.433,10.1423,0;-6.567,10.6423,0;-7.567,12.3744,0;-8.433,11.8744,0;-7.933,11.0083,0;-5.1029,15.6064,0;-5.5359,16.3564,0;-10.299,13.6064,0;
DuplicatesChEBI186280_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p0.sdf