CompChem-Database: details for selected entry

ChEBI191098_s0_p0 (104958)

FormulaC43H74NO9P
MW780.03
InChIKeyOSLFSSZIMRCNNW-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds128
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers3
ONatoms10
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.13
logP11.4044
PSA156.72
MR222.689
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-476.27103
PM7_Total_Energy_ev-9302.40767
PM7_Electronic_Energy_ev-128334.79853
PM7_Dipole_Debye1.77026
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.531
PM7_LUMO_Energy_ev-0.615
PM7_COSMO_Area_square_ang686.63
PM7_COSMO_Volue_cubic_ang1122.48
PM7_Electron_Affinity_ev0.615
PM7_Ionization_Energy_ev9.531
PM7_Energy_Gap_ev8.916
PM7_Global_Hardness_ev4.458
PM7_Global_Softness_ev0.2243158366980709
PM7_Chemical_Potential_ev-5.073
PM7_Electronigativity_ev5.073
PM7_Back_Donation_Energy_ev-1.1145
PM7_Electrophilicity_ev2.886420928667564
OPENEYE_Name[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (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-pentaenoate
SMILESC(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)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)(OCCN)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/h47H
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)/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:16,15,26,25,28,30,32,34,36,38,2,1,18,37,17,4,3,35,6,5,33,20,19,31,8,7,29,10,9,27,22,21,23,24,39,40,41,42,43,14,13,11,12,44,45,46,49,47,50,52,53,51,48,54/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:.3628,-7.9329,0;1.1291,-8.5754,0;.7094,-5.9632,0;.7825,-10.5451,0;-.0569,-5.3206,0;1.5488,-11.1877,0;.2897,-3.3509,0;1.2022,-13.1574,0;-.4766,-2.7084,0;1.9685,-13.7999,0;2.6479,-19.3679,0;1.4486,-16.7545,0;;1,0,0;2.8799,.6827,0;17.4209,-21.9673,0;.5361,-6.948,0;.9558,-9.5603,0;.1164,-4.3358,0;1.3755,-12.1725,0;-.3033,-1.7235,0;1.7952,-14.7848,0;3.6327,-19.5412,0;1.6219,-15.7697,0;1.9399,.3413,0;16.4361,-21.794,0;4.6176,-19.7145,0;15.4512,-21.6207,0;5.6025,-19.8878,0;14.4663,-21.4474,0;6.5873,-20.0611,0;13.4814,-21.2741,0;7.5722,-20.2344,0;12.4966,-21.1008,0;8.5571,-20.4077,0;11.5117,-20.9275,0;9.542,-20.581,0;10.5268,-20.7542,0;-2.099,-14.6073,0;-2.2723,-15.5921,0;1.3206,-18.255,0;-.6491,-17.9085,0;.3358,-18.0818,0;-1.9257,-13.6224,0;2.0054,-20.1342,0;2.2149,-17.397,0;-3.6037,-17.3886,0;.5,.8682,0;-2.7921,-18.5467,0;2.3055,-18.4283,0;.5091,-17.0969,0;-2.4456,-16.577,0;-1.634,-17.7352,0;-2.6189,-17.5619,0;-.107,-8.1041,0;1.5989,-8.4042,0;1.1792,-5.792,0;.3127,-10.7163,0;-.5266,-5.4918,0;2.0186,-11.0165,0;.7595,-3.1797,0;.7324,-13.3286,0;-.9463,-2.8796,0;2.4383,-13.6287,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;17.3343,-22.4597,0;17.5076,-21.4749,0;17.9134,-22.0539,0;1.0286,-7.0347,0;.0437,-6.8614,0;1.4483,-9.6469,0;.4634,-9.4736,0;.6089,-4.4224,0;-.376,-4.2491,0;.8831,-12.0859,0;1.8679,-12.2592,0;-.7957,-1.6369,0;.1892,-1.8102,0;1.3028,-14.6981,0;2.2876,-14.8714,0;3.5461,-20.0336,0;3.7194,-19.0488,0;2.1143,-15.8563,0;1.1295,-15.683,0;1.7693,.8113,0;2.1106,-.1286,0;16.5227,-21.3016,0;16.3494,-22.2864,0;4.531,-20.2069,0;4.7042,-19.2221,0;15.5378,-21.1283,0;15.3645,-22.1131,0;5.5158,-20.3802,0;5.6891,-19.3953,0;14.553,-20.955,0;14.3797,-21.9398,0;6.5007,-20.5535,0;6.674,-19.5686,0;13.5681,-20.7817,0;13.3948,-21.7666,0;7.4856,-20.7268,0;7.6589,-19.7419,0;12.5832,-20.6084,0;12.4099,-21.5933,0;8.4704,-20.9001,0;8.6437,-19.9152,0;11.5983,-20.4351,0;11.4251,-21.42,0;9.4553,-21.0734,0;9.6286,-20.0885,0;10.6135,-20.2618,0;10.4402,-21.2467,0;-1.6065,-14.6939,0;-2.5914,-14.5206,0;-2.7647,-15.5055,0;-1.7798,-15.6788,0;1.234,-18.7475,0;1.4073,-17.7626,0;-.5625,-17.416,0;-.7358,-18.4009,0;.2491,-18.5742,0;-1.4559,-13.4512,0;-2.3088,-13.3011,0;-3.2619,-18.7179,0;
DuplicatesChEBI191098_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191098_s0_p0.sdf