CompChem-Database: details for selected entry

ChEBI186280_s0_p7 (100825)

FormulaC49H82NO8P
MW844.16
InChIKeyLTWUNPPGHIBYFN-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds141
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.6
logP12.6687
PSA145.81
MR252.395
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-416.61455
PM7_Total_Energy_ev-9851.3573
PM7_Electronic_Energy_ev-142209.9019
PM7_Dipole_Debye14.2803
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.078
PM7_LUMO_Energy_ev0.737
PM7_COSMO_Area_square_ang760.48
PM7_COSMO_Volue_cubic_ang1183.09
PM7_Electron_Affinity_ev-0.737
PM7_Ionization_Energy_ev9.078
PM7_Energy_Gap_ev9.815
PM7_Global_Hardness_ev4.9075
PM7_Global_Softness_ev0.20376974019358127
PM7_Chemical_Potential_ev-4.1705
PM7_Electronigativity_ev4.1705
PM7_Back_Donation_Energy_ev-1.226875
PM7_Electrophilicity_ev1.7720907030056037
OPENEYE_Name2-azaniumylethyl [(2~{R})-2,3-bis[[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy]propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])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/h50H
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)/p+1/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:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s50;/rC:;-7.0981,22.0263,0;-1,1.7321,0;-7.0981,20.0263,0;-.5,-.866,0;-7.9641,22.5263,0;-2,1.7321,0;-6.2321,19.5263,0;-2.5,-.866,0;-7.9641,24.5263,0;-3,3.4641,0;-6.2321,17.5263,0;-3,-1.7321,0;-8.8301,25.0263,0;-4,3.4641,0;-5.366,17.0263,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-8.8301,30.0263,0;-.5,.866,0;-7.0981,21.0263,0;-1.5,-.866,0;-7.9641,23.5263,0;-2.5,2.5981,0;-6.2321,18.5263,0;-2.5,-2.5981,0;-8.8301,26.0263,0;-4.5,4.3301,0;-5.366,16.0263,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-8.8301,29.0263,0;-2,-3.4641,0;-8.8301,27.0263,0;-5,5.1962,0;-5.366,15.0263,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-8.8301,28.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;1.5,9.5263,0;.5,9.5263,0;-5.5,9.5263,0;-3.5,9.5263,0;-4.5,9.5263,0;2.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-1.5,10.5263,0;-1.5,8.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-.5,9.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-6.6651,22.2763,0;-.75,2.1651,0;-7.5311,19.7763,0;-.25,-1.299,0;-8.3971,22.2763,0;-2.25,1.299,0;-5.799,19.7763,0;-2.75,-.433,0;-7.5311,24.7763,0;-2.75,3.8971,0;-6.6651,17.2763,0;-3.5,-1.7321,0;-9.2631,24.7763,0;-4.25,3.0311,0;-4.933,17.2763,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-8.3301,30.0263,0;-9.3301,30.0263,0;-8.8301,30.5263,0;-.067,1.116,0;-.933,.616,0;-7.5981,21.0263,0;-6.5981,21.0263,0;-1.5,-.366,0;-1.5,-1.366,0;-7.4641,23.5263,0;-8.4641,23.5263,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.7321,18.5263,0;-5.7321,18.5263,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-8.3301,26.0263,0;-9.3301,26.0263,0;-4.067,4.5801,0;-4.933,4.0801,0;-5.866,16.0263,0;-4.866,16.0263,0;-6.933,7.5442,0;-6.067,8.0442,0;-4.866,12.0263,0;-5.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-9.3301,29.0263,0;-8.3301,29.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-8.3301,27.0263,0;-9.3301,27.0263,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.866,15.0263,0;-4.866,15.0263,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.866,13.0263,0;-5.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-9.3301,28.0263,0;-8.3301,28.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;1.5,10.0263,0;1.5,9.0263,0;.5,9.0263,0;.5,10.0263,0;-5.5,9.0263,0;-5.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-4.5,9.0263,0;2.5,10.0263,0;2.5,9.0263,0;3,9.5263,0;
DuplicatesChEBI186280_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186280_s0_p7.sdf