CompChem-Database: details for selected entry

ChEBI187642_s0_p7 (102053)

FormulaC43H74NO8P
MW764.03
InChIKeyVRBJSZDBPQLNEM-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds127
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.94
logP10.7761
PSA145.81
MR224.501
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-433.00671
PM7_Total_Energy_ev-9006.80758
PM7_Electronic_Energy_ev-124089.71945
PM7_Dipole_Debye5.88457
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.159
PM7_LUMO_Energy_ev0.236
PM7_COSMO_Area_square_ang659.06
PM7_COSMO_Volue_cubic_ang1119.45
PM7_Electron_Affinity_ev-0.236
PM7_Ionization_Energy_ev9.159
PM7_Energy_Gap_ev9.395
PM7_Global_Hardness_ev4.6975
PM7_Global_Softness_ev0.21287919105907396
PM7_Chemical_Potential_ev-4.4615
PM7_Electronigativity_ev4.4615
PM7_Back_Donation_Energy_ev-1.174375
PM7_Electrophilicity_ev2.1186782597126133
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=C/CCCCC
InChI1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/p+1/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
AuxInfo1/1/N:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,3,24,18,32,5,36,9,38,21,37,29,33,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s22;s23;s24;s26;s27s30;s28s31;s32;s33;s36s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-9.5,-14.5981,0;-9.5,-12.5981,0;-3,-1.7321,0;2,3.4641,0;-10.366,-15.0981,0;-8.634,-12.0981,0;-7,-1.7321,0;-8.634,-4.0981,0;7,3.4641,0;-10.366,-20.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-9.5,-13.5981,0;-4,-1.7321,0;3,3.4641,0;-10.366,-16.0981,0;-8.634,-11.0981,0;-6,-1.7321,0;-8.634,-5.0981,0;6,3.4641,0;-10.366,-19.0981,0;-5,-1.7321,0;4,3.4641,0;-10.366,-17.0981,0;-8.634,-10.0981,0;-8.634,-6.0981,0;5,3.4641,0;-10.366,-18.0981,0;-8.634,-9.0981,0;-8.634,-7.0981,0;-8.634,-8.0981,0;-15.5,-2.5981,0;-14.5,-2.5981,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-9.5,-2.5981,0;-16.5,-2.5981,0;-7.5,-.866,0;-7.7679,-3.5981,0;-12.5,-3.5981,0;-12.5,-1.5981,0;-7.5,-2.5981,0;-9.5,-3.5981,0;-13.5,-2.5981,0;-11.5,-2.5981,0;-12.5,-2.5981,0;.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;-9.067,-14.8481,0;-9.933,-12.3481,0;-2.75,-2.1651,0;1.75,3.8971,0;-10.799,-14.8481,0;-8.201,-12.3481,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,-20.0981,0;-10.866,-20.0981,0;-10.366,-20.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-10,-13.5981,0;-9,-13.5981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9.866,-16.0981,0;-10.866,-16.0981,0;-9.134,-11.0981,0;-8.134,-11.0981,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,-5.0981,0;-9.134,-5.0981,0;6,3.9641,0;6,2.9641,0;-10.866,-19.0981,0;-9.866,-19.0981,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,-17.0981,0;-10.866,-17.0981,0;-9.134,-10.0981,0;-8.134,-10.0981,0;-8.134,-6.0981,0;-9.134,-6.0981,0;5,3.9641,0;5,2.9641,0;-10.866,-18.0981,0;-9.866,-18.0981,0;-9.134,-9.0981,0;-8.134,-9.0981,0;-8.134,-7.0981,0;-9.134,-7.0981,0;-9.134,-8.0981,0;-8.134,-8.0981,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-9.5,-2.0981,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-17,-2.5981,0;
DuplicatesChEBI187642_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p7.sdf