CompChem-Database: details for selected entry

ChEBI189602_s0 (103792)

FormulaC49H86NO8P
MW848.19
InChIKeyHRPRHMPJUIFSCB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds145
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.87
logP13.4107
PSA118.17
MR251.753
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.34348
PM7_Total_Energy_ev-9905.98112
PM7_Electronic_Energy_ev-137561.13737
PM7_Dipole_Debye16.5069
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.161
PM7_LUMO_Energy_ev-0.79
PM7_COSMO_Area_square_ang838.6
PM7_COSMO_Volue_cubic_ang1221.91
PM7_Electron_Affinity_ev0.79
PM7_Ionization_Energy_ev8.161
PM7_Energy_Gap_ev7.371
PM7_Global_Hardness_ev3.6855
PM7_Global_Softness_ev0.271333604666938
PM7_Chemical_Potential_ev-4.4755
PM7_Electronigativity_ev4.4755
PM7_Back_Donation_Energy_ev-0.921375
PM7_Electrophilicity_ev2.717419651336318
OPENEYE_Name[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-nonadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3
InChI_3D1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1
AuxInfo1/0/N:15,16,17,18,19,25,29,11,31,9,33,23,35,7,37,5,39,21,41,3,43,1,44,20,2,4,42,22,6,40,8,38,24,36,10,34,12,32,26,30,27,28,45,46,47,48,49,13,14,50,52,53,51,54,55,57,58,56,59/E:(3,4,5)(53,54)/CRV:50+1,53-1/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s26;s14;s16;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;s45;;;s47s48;s17s18s19s45;;d13;d14;;s13s47;s14s49;s46;s48;s51d54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;9.134,24.6962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,7.6962,0;9.134,23.6962,0;9.134,8.6962,0;9.134,22.6962,0;9.134,9.6962,0;9.134,21.6962,0;9.134,10.6962,0;9.134,20.6962,0;9.134,11.6962,0;9.134,19.6962,0;9.134,12.6962,0;9.134,18.6962,0;9.134,13.6962,0;9.134,17.6962,0;9.134,14.6962,0;9.134,16.6962,0;9.134,15.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,24.6962,0;9.634,24.6962,0;9.134,25.1962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;9.634,23.6962,0;8.634,23.6962,0;8.634,8.6962,0;9.634,8.6962,0;9.634,22.6962,0;8.634,22.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,21.6962,0;8.634,21.6962,0;8.634,10.6962,0;9.634,10.6962,0;9.634,20.6962,0;8.634,20.6962,0;8.634,11.6962,0;9.634,11.6962,0;9.634,19.6962,0;8.634,19.6962,0;8.634,12.6962,0;9.634,12.6962,0;9.634,18.6962,0;8.634,18.6962,0;8.634,13.6962,0;9.634,13.6962,0;9.634,17.6962,0;8.634,17.6962,0;8.634,14.6962,0;9.634,14.6962,0;9.634,16.6962,0;8.634,16.6962,0;8.634,15.6962,0;9.634,15.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
DuplicatesChEBI189602_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189602_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189602_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189602_s0.sdf