CompChem-Database: details for selected entry

ChEBI180084_s0_p7 (96012)

FormulaC44H73NO10P
MW807.04
InChIKeyXQDDYQSORMZAJS-MVTYMILVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms131
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.19
logP10.2293
PSA183.11
MR231.08
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.07247
PM7_Total_Energy_ev-9710.38347
PM7_Electronic_Energy_ev-125292.66606
PM7_Dipole_Debye28.25846
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.164
PM7_LUMO_Energy_ev2.051
PM7_COSMO_Area_square_ang772.26
PM7_COSMO_Volue_cubic_ang1116.26
PM7_Electron_Affinity_ev-2.051
PM7_Ionization_Energy_ev6.164
PM7_Energy_Gap_ev8.215
PM7_Global_Hardness_ev4.1075
PM7_Global_Softness_ev0.24345709068776628
PM7_Chemical_Potential_ev-2.0565
PM7_Electronigativity_ev2.0565
PM7_Back_Donation_Energy_ev-1.026875
PM7_Electrophilicity_ev0.5148134205721242
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,40-41H,3-5,7,9-10,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H73NO10P/h45H/q-1
InChI_3D1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,40-41H,3-5,7,9-10,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t40-,41+/m1/s1
AuxInfo1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,25,4,31,20,35,6,37,10,39,23,38,29,36,32,33,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26s29;s27;s28s30;s31;s33;s35;s36;s37s38;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;5.1244,-13.9282,0;3.3923,-12.9282,0;0,-3.4641,0;-4,0,0;5.9904,-13.4282,0;3.3923,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;10.3205,-15.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;4.2583,-13.4282,0;-1,-3.4641,0;-4.5,-.866,0;6.8564,-13.9282,0;2.5263,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;9.4545,-15.4282,0;-5,-1.7321,0;7.7224,-14.4282,0;1.6603,-10.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;8.5885,-14.9282,0;.7942,-10.4282,0;-2.6699,-8.4282,0;-.0718,-9.9282,0;-1.8038,-8.9282,0;-.9378,-9.4282,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-10,-12.1244,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-10.866,-10.6244,0;-7.634,-10.0263,0;-11.7321,-12.1244,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;5.1244,-14.4282,0;2.9593,-13.1782,0;.25,-3.8971,0;-4.25,.433,0;5.9904,-12.9282,0;3.8253,-11.6782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.0705,-16.3612,0;10.5705,-15.4952,0;10.7535,-16.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;4.0083,-13.8612,0;4.5083,-12.9952,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;6.6064,-14.3612,0;7.1064,-13.4952,0;2.2763,-11.8612,0;2.7763,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;9.7045,-14.9952,0;9.2045,-15.8612,0;-4.567,-1.9821,0;-5.433,-1.482,0;7.4724,-14.8612,0;7.9724,-13.9952,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;8.8385,-14.4952,0;8.3385,-15.3612,0;.5442,-10.8612,0;1.0442,-9.9952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-.3218,-10.3612,0;.1782,-9.4952,0;-1.5538,-8.4952,0;-2.0538,-9.3612,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-9.567,-12.3744,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;
DuplicatesChEBI180084_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180084_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180084_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180084_s0_p7.sdf