CompChem-Database: details for selected entry

ChEBI178441_s0 (94574)

FormulaC42H82NO8P
MW760.09
InChIKeyGPZLIYFJTIFANL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.68
logP11.8
PSA118.17
MR220.474
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-520.11619
PM7_Total_Energy_ev-8994.64824
PM7_Electronic_Energy_ev-120645.65474
PM7_Dipole_Debye16.90603
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.232
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang751.44
PM7_COSMO_Volue_cubic_ang1074.56
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev8.232
PM7_Energy_Gap_ev7.483
PM7_Global_Hardness_ev3.7415
PM7_Global_Softness_ev0.26727248429774153
PM7_Chemical_Potential_ev-4.4905
PM7_Electronigativity_ev4.4905
PM7_Back_Donation_Energy_ev-0.935375
PM7_Electrophilicity_ev2.6947200654817585
OPENEYE_Name[(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-dodecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3
InChI_3D1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1
AuxInfo1/0/N:5,6,7,8,9,14,15,20,21,26,27,32,33,35,37,29,23,17,11,2,1,10,16,22,28,36,34,30,31,24,25,18,19,12,13,38,39,40,41,42,3,4,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29s32;s31;s33s36;;s38;;;s40s41;s7s8s9s38;;d3;d4;;s3s40;s4s42;s39;s41;s44d47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-5.366,7.2942,0;-7.9641,8.5263,0;4.5,-9.5263,0;.1962,14.3923,0;-10.7942,1.6962,0;-10.4282,3.0622,0;-12.1603,2.0622,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-8.4641,9.3923,0;4,-8.6603,0;-.6699,13.8923,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-7.5981,9.8923,0;3.5,-7.7942,0;-1.5359,13.3923,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-6.732,10.3923,0;3,-6.9282,0;-2.4019,12.8923,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-5.866,10.8923,0;2.5,-6.0622,0;-3.2679,12.3923,0;-2.5,4.3301,0;2,-5.1962,0;-5,11.3923,0;-4.134,11.8923,0;-11.7942,3.4282,0;-12.2942,4.2942,0;-7.0981,7.2942,0;-8.8301,6.2942,0;-7.9641,6.7942,0;-11.2942,2.5622,0;-11.0622,6.1603,0;-5.366,6.2942,0;-6.9641,8.5263,0;-10.0622,4.4282,0;-6.232,7.7942,0;-8.4641,7.6603,0;-11.4282,4.7942,0;-9.6961,5.7942,0;-10.5622,5.2942,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;.4462,13.9593,0;-.0538,14.8253,0;.6292,14.6423,0;-11.2272,1.4462,0;-10.3612,1.9462,0;-10.5442,1.2631,0;-10.1782,2.6292,0;-10.6782,3.4952,0;-9.9952,3.3122,0;-12.4103,2.4952,0;-11.9103,1.6292,0;-12.5933,1.8122,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.75,8.2272,0;-8.7141,9.8253,0;-8.8971,9.1423,0;3.567,-8.9103,0;4.433,-8.4103,0;-.9199,14.3253,0;-.4199,13.4593,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-7.3481,9.4593,0;-7.8481,10.3253,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.482,9.9593,0;-6.982,10.8253,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.616,10.4593,0;-6.116,11.3253,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.5179,12.8253,0;-3.0179,11.9593,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-4.75,10.9593,0;-5.25,11.8253,0;-4.384,12.3253,0;-3.884,11.4593,0;-12.2272,3.1782,0;-11.3612,3.6782,0;-12.7272,4.0442,0;-12.5442,4.7272,0;-6.8481,6.8612,0;-7.3481,7.7272,0;-9.0801,6.7272,0;-8.5801,5.8612,0;-7.7141,6.3612,0;
DuplicatesChEBI178441_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178441_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178441_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178441_s0.sdf