CompChem-Database: details for selected entry

ChEBI188040_s0_p0 (102403)

FormulaC45H80NO10P
MW826.1
InChIKeyBASMKJBLQDFJQY-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.36
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-591.05614
PM7_Total_Energy_ev-9927.0192
PM7_Electronic_Energy_ev-138299.85708
PM7_Dipole_Debye3.49726
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.393
PM7_LUMO_Energy_ev-0.631
PM7_COSMO_Area_square_ang754.67
PM7_COSMO_Volue_cubic_ang1161.75
PM7_Electron_Affinity_ev0.631
PM7_Ionization_Energy_ev9.393
PM7_Energy_Gap_ev8.762
PM7_Global_Hardness_ev4.381
PM7_Global_Softness_ev0.22825838849577723
PM7_Chemical_Potential_ev-5.012
PM7_Electronigativity_ev5.012
PM7_Back_Donation_Energy_ev-1.09525
PM7_Electrophilicity_ev2.8669417941109336
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-nonadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,41-42H,3-10,12,14-16,18,20-22,25-27,29,31-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,41-42H,3-10,12,14-16,18,20-22,25-27,29,31-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,24-23-,30-28-/t41-,42+/m1/s1
AuxInfo1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,3,36,15,34,5,32,7,30,17,28,23,25,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,3,36,15,34,5,32,7,30,17,28,23,25,19,20,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s42;s43;s43;s44;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;-11.5,2.134,0;7,3.4641,0;-8.634,18.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,17.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,16.634,0;-8.634,3.634,0;-8.634,15.634,0;-8.634,4.634,0;-8.634,14.634,0;-8.634,5.634,0;-8.634,13.634,0;-8.634,6.634,0;-8.634,12.634,0;-8.634,7.634,0;-8.634,11.634,0;-8.634,8.634,0;-8.634,10.634,0;-8.634,9.634,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,2.134,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-11,3,0;-13.5,-.866,0;-11,1.2679,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,18.634,0;-9.134,18.634,0;-8.634,19.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,17.634,0;-8.134,17.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,10.634,0;-8.134,10.634,0;-8.134,9.634,0;-9.134,9.634,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,2.134,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-10.5,1.2679,0;-12.933,-2.116,0;
DuplicatesChEBI188040_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188040_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188040_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188040_s0_p0.sdf