CompChem-Database: details for selected entry

ChEBI178510_s0_p0 (94635)

FormulaC40H76NO8P
MW730.02
InChIKeyNCCNFYRWPZOXNO-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds125
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.15
logP11.9189
PSA144.19
MR210.719
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-529.91273
PM7_Total_Energy_ev-8668.89873
PM7_Electronic_Energy_ev-114029.27789
PM7_Dipole_Debye2.93826
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.477
PM7_LUMO_Energy_ev-0.573
PM7_COSMO_Area_square_ang712.3
PM7_COSMO_Volue_cubic_ang1045.65
PM7_Electron_Affinity_ev0.573
PM7_Ionization_Energy_ev9.477
PM7_Energy_Gap_ev8.904
PM7_Global_Hardness_ev4.452
PM7_Global_Softness_ev0.22461814914645103
PM7_Chemical_Potential_ev-5.025
PM7_Electronigativity_ev5.025
PM7_Back_Donation_Energy_ev-1.113
PM7_Electrophilicity_ev2.8358743261455523
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D1S/C40H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-24-14-12-10-8-6-4-2/h11,13,16-17,38H,3-10,12,14-15,18-37,41H2,1-2H3,(H,44,45)/b13-11-,17-16-/t38-/m1/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,35,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,35,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32s33;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s41;s41;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;13.134,-11.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-10.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-9.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-8.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-7.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-6.7679,0;5.5,2.5981,0;13.134,-5.7679,0;20,1.7321,0;19,1.7321,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;21,1.7321,0;12,3.4641,0;12.268,.7321,0;17,2.7321,0;17,.7321,0;12,1.7321,0;14,.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,-11.7679,0;13.634,-11.7679,0;13.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-10.7679,0;12.634,-10.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-9.7679,0;12.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-8.7679,0;12.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;5.5,2.0981,0;5.5,3.0981,0;12.634,-5.7679,0;13.634,-5.7679,0;20,1.2321,0;20,2.2321,0;19,2.2321,0;19,1.2321,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;21.25,1.299,0;21.25,2.1651,0;16.567,.4821,0;
DuplicatesChEBI178510_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178510_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178510_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178510_s0_p0.sdf