CompChem-Database: details for selected entry

ChEBI191078_s0 (104939)

FormulaC44H82NO8P
MW784.11
InChIKeyQJGSHDSRWAWLNA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds137
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers3
ONatoms9
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.39
logP11.5928
PSA113.63
MR227.911
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-435.32229
PM7_Total_Energy_ev-9237.36357
PM7_Electronic_Energy_ev-115555.02032
PM7_Dipole_Debye12.47881
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.226
PM7_LUMO_Energy_ev-0.644
PM7_COSMO_Area_square_ang826.53
PM7_COSMO_Volue_cubic_ang1142.83
PM7_Electron_Affinity_ev0.644
PM7_Ionization_Energy_ev8.226
PM7_Energy_Gap_ev7.582
PM7_Global_Hardness_ev3.791
PM7_Global_Softness_ev0.2637826431020839
PM7_Chemical_Potential_ev-4.435
PM7_Electronigativity_ev4.435
PM7_Back_Donation_Energy_ev-0.94775
PM7_Electrophilicity_ev2.594200079134793
OPENEYE_Name[(2~{S})-3-hexadecoxy-2-[4-[(2~{S},3~{S})-3-[(2~{Z},5~{Z},8~{Z})-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCC)CC=CCC1C(O1)CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCC[C@@H]1O[C@H]1C/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI1/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-34-43-42(53-43)33-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,28,30,41-43H,6-14,16,18-21,23,25-27,29,31-40H2,1-5H3
InChI_3D1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-34-43-42(53-43)33-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,28,30,41-43H,6-14,16,18-21,23,25-27,29,31-40H2,1-5H3/p+1/b17-15-,24-22-,30-28-/t41-,42-,43-/m0/s1
AuxInfo1/0/N:11,10,12,13,14,22,21,26,25,27,23,28,18,29,6,30,4,31,16,32,33,2,34,1,35,15,36,3,37,5,38,24,17,20,19,39,40,41,42,43,44,8,9,7,45,47,46,48,51,52,53,50,49,54/E:(3,4,5)(47,48)/CRV:45+1,47-1/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;;;;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s11;s18;s19s20;s21s23;s22;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;s38;s39;;;s42s43;s12s13s14s39;;d7;;s8s9;s7s44;s40s42;s41;s43;s46d48s52s53;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s40;s41;s41;s42;s42;s43;s43;s44;/rC:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;-3.9884,-7.675,0;4.7598,1.3654,0;;1,0,0;-4.8549,-12.5993,0;23.3842,7.2075,0;2.7896,-3.4632,0;3.3882,-2.1819,0;4.0709,-4.0618,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;-4.1617,-8.6598,0;3.8198,1.024,0;1.9399,.3413,0;-4.6816,-11.6144,0;22.4443,6.8661,0;-4.335,-9.6447,0;2.8799,.6827,0;-4.5083,-10.6296,0;21.5043,6.5248,0;20.5644,6.1835,0;19.6244,5.8421,0;18.6845,5.5008,0;17.7446,5.1594,0;16.8046,4.8181,0;15.8647,4.4768,0;14.9247,4.1354,0;13.9848,3.7941,0;13.0449,3.4527,0;12.1049,3.1114,0;11.165,2.7701,0;10.225,2.4287,0;4.6695,-2.7805,0;9.2851,2.0874,0;5.6094,-2.4391,0;7.4052,1.4047,0;6.8066,.1234,0;6.4653,1.0634,0;3.7295,-3.1218,0;8.4292,-1.4151,0;4.9341,2.35,0;7.8306,-2.6964,0;.5,.8682,0;5.5253,.722,0;8.3452,1.746,0;6.5494,-2.0978,0;7.148,-.8165,0;7.4893,-1.7565,0;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;-4.3716,-7.3537,0;-.47,.1707,0;1.0866,-.4924,0;-4.3625,-12.686,0;-5.3473,-12.5127,0;-4.9415,-13.0917,0;23.5549,6.7375,0;23.2135,7.6774,0;23.8542,7.3781,0;2.9603,-3.9331,0;2.6189,-2.9932,0;2.3196,-3.6338,0;2.9182,-2.3526,0;3.8582,-2.0112,0;3.2175,-1.7119,0;4.5408,-3.8911,0;3.6009,-4.2324,0;4.2415,-4.5317,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;3.6491,1.494,0;3.9905,.5541,0;1.7693,.8113,0;2.1106,-.1286,0;-5.174,-11.5278,0;-4.1892,-11.7011,0;22.2736,7.3361,0;22.6149,6.3962,0;-3.8426,-9.7313,0;-4.8274,-9.5581,0;2.7092,1.1527,0;3.0505,.2127,0;-5.0007,-10.5429,0;-4.0159,-10.7162,0;21.3337,6.9948,0;21.675,6.0548,0;20.3937,6.6534,0;20.7351,5.7135,0;19.4538,6.3121,0;19.7951,5.3721,0;18.5138,5.9707,0;18.8552,5.0308,0;17.5739,5.6294,0;17.9152,4.6895,0;16.634,5.2881,0;16.9753,4.3481,0;15.694,4.9467,0;16.0354,4.0068,0;14.7541,4.6054,0;15.0954,3.6654,0;13.8141,4.264,0;14.1555,3.3241,0;12.8742,3.9227,0;13.2155,2.9828,0;11.9342,3.5814,0;12.2756,2.6414,0;10.9943,3.24,0;11.3356,2.3001,0;10.0544,2.8987,0;10.3957,1.9587,0;4.8401,-3.2505,0;4.4988,-2.3105,0;9.1144,2.5573,0;9.4558,1.6174,0;5.7801,-2.9091,0;5.4387,-1.9692,0;7.5759,.9347,0;7.2345,1.8747,0;6.3366,-.0473,0;7.2766,.2941,0;6.2946,1.5333,0;
DuplicatesChEBI191078_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191078_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191078_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191078_s0.sdf