CompChem-Database: details for selected entry

ChEBI186813_s0_p7 (101302)

FormulaC44H71NO10P
MW805.02
InChIKeyRUMWXJZJQMOKAE-XISIIIAFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms129
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds128
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.54
logP10.0053
PSA183.11
MR230.606
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-562.99039
PM7_Total_Energy_ev-9682.65013
PM7_Electronic_Energy_ev-129879.8607
PM7_Dipole_Debye32.98568
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.284
PM7_LUMO_Energy_ev2.108
PM7_COSMO_Area_square_ang692.37
PM7_COSMO_Volue_cubic_ang1109.16
PM7_Electron_Affinity_ev-2.108
PM7_Ionization_Energy_ev6.284
PM7_Energy_Gap_ev8.392
PM7_Global_Hardness_ev4.196
PM7_Global_Softness_ev0.23832221163012393
PM7_Chemical_Potential_ev-2.088
PM7_Electronigativity_ev2.088
PM7_Back_Donation_Energy_ev-1.049
PM7_Electrophilicity_ev0.5195119161105815
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,40-41H,3-4,6,8-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H71NO10P/h45H/q-1
InChI_3D1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,40-41H,3-4,6,8-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1
AuxInfo1/1/N:18,19,25,31,11,36,7,33,22,27,5,13,3,9,20,24,1,10,2,21,14,4,6,28,23,34,8,37,12,39,26,38,32,35,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s18;s12;s13;s14;s15;s16;s19;s26s29;s27;s28;s30;s31s33;s34;s35;s37s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s44;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-12,-15.4641,0;-12,-13.4641,0;-1,5.1962,0;-5.5,-2.5981,0;-12.866,-15.9641,0;-11.134,-12.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-12.866,-20.9641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,-14.4641,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12.866,-16.9641,0;-11.134,-11.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-12.866,-19.9641,0;-7.5,-2.5981,0;-12.866,-17.9641,0;-11.134,-10.9641,0;-11.134,-6.9641,0;-12.866,-18.9641,0;-11.134,-9.9641,0;-11.134,-7.9641,0;-11.134,-8.9641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-11.567,-15.7141,0;-12.433,-13.2141,0;-.5,5.1962,0;-5.25,-3.0311,0;-13.299,-15.7141,0;-10.701,-13.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-20.9641,0;-13.366,-20.9641,0;-12.866,-21.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-14.4641,0;-11.5,-14.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-12.366,-16.9641,0;-13.366,-16.9641,0;-11.634,-11.9641,0;-10.634,-11.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-13.366,-19.9641,0;-12.366,-19.9641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-12.366,-17.9641,0;-13.366,-17.9641,0;-11.634,-10.9641,0;-10.634,-10.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-13.366,-18.9641,0;-12.366,-18.9641,0;-11.634,-9.9641,0;-10.634,-9.9641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
DuplicatesChEBI186813_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p7.sdf