CompChem-Database: details for selected entry

ChEBI179126_s0_p0 (95174)

FormulaC40H74NO10P
MW760
InChIKeyLNDXHOFZTXDALI-NKLPNJHNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds125
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.2
logP10.982
PSA181.49
MR212.491
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-612.29659
PM7_Total_Energy_ev-9232.74368
PM7_Electronic_Energy_ev-120209.90344
PM7_Dipole_Debye3.94931
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.601
PM7_LUMO_Energy_ev-0.64
PM7_COSMO_Area_square_ang688.99
PM7_COSMO_Volue_cubic_ang1088.02
PM7_Electron_Affinity_ev0.64
PM7_Ionization_Energy_ev9.601
PM7_Energy_Gap_ev8.961
PM7_Global_Hardness_ev4.4805
PM7_Global_Softness_ev0.22318937618569357
PM7_Chemical_Potential_ev-5.1205
PM7_Electronigativity_ev5.1205
PM7_Back_Donation_Energy_ev-1.120125
PM7_Electrophilicity_ev2.92595918424283
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-tetradecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D1S/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-/t36-,37+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,31,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,31,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s28;s29;s30;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,.2321,0;14,-1.2679,0;2,-5.1962,0;11.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,-.7679,0;1.5,-4.3301,0;11.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,-1.7679,0;1,-3.4641,0;11.134,-10.7679,0;2.5,2.5981,0;6.5,2.5981,0;11.134,-2.7679,0;11.134,-9.7679,0;3.5,2.5981,0;5.5,2.5981,0;11.134,-3.7679,0;11.134,-8.7679,0;4.5,2.5981,0;11.134,-4.7679,0;11.134,-7.7679,0;11.134,-5.7679,0;11.134,-6.7679,0;15,-.2679,0;11,1.7321,0;13,1.7321,0;15,-1.2679,0;12,1.7321,0;15,-2.2679,0;10,3.4641,0;10.268,.7321,0;13.5,-2.134,0;16,1.7321,0;13.5,-.4019,0;15,2.7321,0;10,1.7321,0;12,.7321,0;15,.7321,0;14,1.7321,0;15,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.634,-12.7679,0;11.634,-12.7679,0;11.134,-13.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.634,-.7679,0;11.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,-11.7679,0;10.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,-1.7679,0;11.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,-10.7679,0;10.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-2.7679,0;11.634,-2.7679,0;11.634,-9.7679,0;10.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-3.7679,0;11.634,-3.7679,0;11.634,-8.7679,0;10.634,-8.7679,0;4.5,2.0981,0;4.5,3.0981,0;10.634,-4.7679,0;11.634,-4.7679,0;11.634,-7.7679,0;10.634,-7.7679,0;10.634,-5.7679,0;11.634,-5.7679,0;11.634,-6.7679,0;10.634,-6.7679,0;15.5,-.2679,0;14.5,-.2679,0;11,2.2321,0;11,1.2321,0;13,1.2321,0;13,2.2321,0;15.5,-1.2679,0;12,2.2321,0;14.567,-2.5179,0;15.433,-2.5179,0;13,-.4019,0;15.433,2.9821,0;
DuplicatesChEBI179126_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179126_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179126_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179126_s0_p0.sdf