CompChem-Database: details for selected entry

ChEBI178641_s0_p0 (94750)

FormulaC42H78NO10P
MW788.05
InChIKeyWUYWGUMWHYNCES-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds131
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.18
logP11.7622
PSA181.49
MR222.105
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-621.32884
PM7_Total_Energy_ev-9532.7067
PM7_Electronic_Energy_ev-126115.92509
PM7_Dipole_Debye1.39011
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.392
PM7_LUMO_Energy_ev-0.562
PM7_COSMO_Area_square_ang763.39
PM7_COSMO_Volue_cubic_ang1101.35
PM7_Electron_Affinity_ev0.562
PM7_Ionization_Energy_ev9.392
PM7_Energy_Gap_ev8.83
PM7_Global_Hardness_ev4.415
PM7_Global_Softness_ev0.22650056625141562
PM7_Chemical_Potential_ev-4.977
PM7_Electronigativity_ev4.977
PM7_Back_Donation_Energy_ev-1.10375
PM7_Electrophilicity_ev2.805269422423556
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=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)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,17-16-/t38-,39+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,2,4,12,18,23,27,31,36,35,32,33,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,2,4,12,18,23,27,31,36,35,32,33,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,48,46,49,47,50,53,52,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s34s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;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;s39;s40;s40;s41;s42;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;17,-2.2679,0;2,-5.1962,0;13.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-10.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-9.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-8.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-7.7679,0;5.5,2.5981,0;13.134,-5.7679,0;13.134,-6.7679,0;17,-.2679,0;13,1.7321,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;18,-1.2679,0;12,3.4641,0;12.268,.7321,0;17.866,-2.7679,0;18,1.7321,0;16.134,-2.7679,0;17,2.7321,0;12,1.7321,0;14,.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.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;12.634,-12.7679,0;13.634,-12.7679,0;13.134,-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;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-11.7679,0;12.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-10.7679,0;12.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-9.7679,0;12.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-8.7679,0;12.634,-8.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;5.5,2.0981,0;5.5,3.0981,0;12.634,-5.7679,0;13.634,-5.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;17.5,-.2679,0;16.5,-.2679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;18.25,-1.701,0;18.25,-.8349,0;16.134,-3.2679,0;17.433,2.9821,0;
DuplicatesChEBI178641_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178641_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178641_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178641_s0_p0.sdf