CompChem-Database: details for selected entry

ChEBI191098_s0_p7 (104959)

FormulaC43H74NO9P
MW780.03
InChIKeyOSLFSSZIMRCNNW-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds129
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers3
ONatoms10
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.47
logP9.9873
PSA158.34
MR223.946
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-465.00512
PM7_Total_Energy_ev-9301.75826
PM7_Electronic_Energy_ev-129642.59909
PM7_Dipole_Debye9.50097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.699
PM7_LUMO_Energy_ev0.565
PM7_COSMO_Area_square_ang660.8
PM7_COSMO_Volue_cubic_ang1098.43
PM7_Electron_Affinity_ev-0.565
PM7_Ionization_Energy_ev8.699
PM7_Energy_Gap_ev9.264
PM7_Global_Hardness_ev4.632
PM7_Global_Softness_ev0.2158894645941278
PM7_Chemical_Potential_ev-4.067
PM7_Electronigativity_ev4.067
PM7_Back_Donation_Energy_ev-1.158
PM7_Electrophilicity_ev1.7854586571675302
OPENEYE_Name2-azaniumylethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-18-[(2~{R},3~{R})-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoyl]oxy-3-hexadecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCC1C(O1)CC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@H]1O[C@@H]1CC)CO[P@](=O)(OCC[NH3+])O
InChI1/C43H74NO9P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-41-40(4-2)53-41/h11-12,16-17,19-20,25-26,28-29,39-41H,3-10,13-15,18,21-24,27,30-38,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D1S/C43H74NO9P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-41-40(4-2)53-41/h11-12,16-17,19-20,25-26,28-29,39-41H,3-10,13-15,18,21-24,27,30-38,44H2,1-2H3,(H,47,48)/p+1/b12-11-,19-16-,20-17-,28-25-,29-26-/t39-,40+,41+/m0/s1
AuxInfo1/1/N:16,15,26,25,28,30,32,34,36,38,2,1,18,37,17,4,3,35,6,5,33,20,19,31,8,7,29,10,9,27,22,21,23,24,39,40,41,42,43,14,13,11,12,44,45,46,47,49,50,52,53,51,48,54/E:(47,48)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12s22;s14s15;s16;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d11;d12;;s13s14;;s11s41;s12s43;s40;s42;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;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:-2.9189,-6.5939,0;-3.8585,-6.9363,0;-2.5723,-4.6242,0;-4.205,-8.906,0;-1.6327,-4.2818,0;-3.4388,-9.5486,0;-1.2862,-2.3121,0;-3.7853,-11.5183,0;-.3466,-1.9697,0;-3.0191,-12.1608,0;-2.3397,-17.7288,0;-3.5389,-15.1154,0;;1,0,0;2.8799,.6827,0;12.4334,-20.3282,0;-2.7456,-5.6091,0;-4.0317,-7.9212,0;-1.4594,-3.297,0;-3.6121,-10.5334,0;-.1733,-.9849,0;-3.1924,-13.1457,0;-1.3548,-17.9021,0;-3.3657,-14.1305,0;1.9399,.3413,0;11.4485,-20.1549,0;-.37,-18.0754,0;10.4636,-19.9816,0;.6149,-18.2487,0;9.4787,-19.8083,0;1.5998,-18.422,0;8.4939,-19.635,0;2.5847,-18.5953,0;7.509,-19.4617,0;3.5695,-18.7686,0;6.5241,-19.2884,0;4.5544,-18.9419,0;5.5393,-19.1151,0;-10.561,-15.4029,0;-9.5762,-15.5762,0;-3.6669,-16.6159,0;-5.6367,-16.2694,0;-4.6518,-16.4427,0;-11.5459,-15.2296,0;-2.9822,-18.4951,0;-2.7727,-15.7579,0;-7.4331,-14.9379,0;.5,.8682,0;-7.7797,-16.9076,0;-2.6821,-16.7892,0;-4.4785,-15.4578,0;-8.5913,-15.7495,0;-6.6215,-16.0961,0;-7.6064,-15.9228,0;-2.5357,-6.9152,0;-4.2416,-6.615,0;-2.9554,-4.3029,0;-4.6748,-9.0772,0;-1.2496,-4.6031,0;-2.969,-9.3774,0;-1.6693,-1.9908,0;-4.2551,-11.6895,0;.0366,-2.291,0;-2.5493,-11.9896,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;12.52,-19.8357,0;12.3467,-20.8206,0;12.9258,-20.4148,0;-3.238,-5.5224,0;-2.2532,-5.6957,0;-4.5242,-7.8345,0;-3.5393,-8.0078,0;-1.9519,-3.2103,0;-.967,-3.3836,0;-4.1045,-10.4468,0;-3.1196,-10.6201,0;-.6657,-.8982,0;.3191,-1.0715,0;-3.6848,-13.059,0;-2.6999,-13.2323,0;-1.4415,-18.3945,0;-1.2682,-17.4097,0;-2.8732,-14.2172,0;-3.8581,-14.0439,0;1.7693,.8113,0;2.1106,-.1286,0;11.3618,-20.6473,0;11.5351,-19.6625,0;-.4566,-18.5678,0;-.2833,-17.583,0;10.377,-20.474,0;10.5503,-19.4892,0;.7016,-17.7562,0;.5283,-18.7411,0;9.3921,-20.3007,0;9.5654,-19.3159,0;1.6864,-17.9295,0;1.5131,-18.9144,0;8.4072,-20.1275,0;8.5805,-19.1426,0;2.6713,-18.1028,0;2.498,-19.0877,0;7.4224,-19.9542,0;7.5957,-18.9693,0;3.6562,-18.2761,0;3.4829,-19.261,0;6.4375,-19.7809,0;6.6108,-18.796,0;4.641,-18.4494,0;4.4677,-19.4343,0;5.4526,-19.6076,0;5.6259,-18.6227,0;-10.4744,-14.9105,0;-10.6477,-15.8953,0;-9.6628,-16.0686,0;-9.4895,-15.0838,0;-3.7536,-17.1084,0;-3.5803,-16.1235,0;-5.55,-15.7769,0;-5.7233,-16.7618,0;-4.7384,-16.9351,0;-11.4593,-14.7372,0;-11.6325,-15.722,0;-12.0383,-15.143,0;
DuplicatesChEBI191098_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p7.sdf