CompChem-Database: details for selected entry

ChEBI188178_s0_p0 (102534)

FormulaC47H82NO10P
MW852.14
InChIKeySNRDUJXYZXCJSU-SJKWCCHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.69
logP13.0407
PSA181.49
MR244.718
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-576.90954
PM7_Total_Energy_ev-10199.32941
PM7_Electronic_Energy_ev-140891.52847
PM7_Dipole_Debye2.67107
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.557
PM7_LUMO_Energy_ev-0.713
PM7_COSMO_Area_square_ang815.4
PM7_COSMO_Volue_cubic_ang1193.88
PM7_Electron_Affinity_ev0.713
PM7_Ionization_Energy_ev9.557
PM7_Energy_Gap_ev8.844
PM7_Global_Hardness_ev4.422
PM7_Global_Softness_ev0.2261420171867933
PM7_Chemical_Potential_ev-5.135
PM7_Electronigativity_ev5.135
PM7_Back_Donation_Energy_ev-1.1055
PM7_Electrophilicity_ev2.9814817955676163
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-henicosanoyloxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=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=CC/C=CCC
InChI1/C47H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D1S/C47H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1
AuxInfo1/1/N:15,14,24,20,27,9,29,7,31,18,33,5,35,3,37,16,39,1,41,2,42,17,40,4,38,6,36,19,34,8,32,10,30,21,28,25,26,22,23,44,45,43,47,46,11,12,13,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:15,14,24,20,27,9,29,7,31,18,33,5,35,3,37,16,39,1,41,2,42,17,40,4,38,6,36,19,34,8,32,10,30,21,28,25,26,22,23,44,45,43,47,46,11,12,13,48,49,50,53,51,54,52,55,58,57,56,59/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;s13s43;s44s45;s46;d11;d12;d13;;s13;;s11s44;s12s47;s43;s45;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s46;s47;s48;s48;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-11.134,19.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11.134,.7679,0;-11.134,18.7679,0;-7.5,-2.5981,0;-11.134,1.7679,0;-11.134,17.7679,0;-11.134,2.7679,0;-11.134,16.7679,0;-11.134,3.7679,0;-11.134,15.7679,0;-11.134,4.7679,0;-11.134,14.7679,0;-11.134,5.7679,0;-11.134,13.7679,0;-11.134,6.7679,0;-11.134,12.7679,0;-11.134,7.7679,0;-11.134,11.7679,0;-11.134,8.7679,0;-11.134,10.7679,0;-11.134,9.7679,0;-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;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,19.7679,0;-11.634,19.7679,0;-11.134,20.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-11.634,18.7679,0;-10.634,18.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,1.7679,0;-11.634,1.7679,0;-11.634,17.7679,0;-10.634,17.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11.634,16.7679,0;-10.634,16.7679,0;-10.634,3.7679,0;-11.634,3.7679,0;-11.634,15.7679,0;-10.634,15.7679,0;-10.634,4.7679,0;-11.634,4.7679,0;-11.634,14.7679,0;-10.634,14.7679,0;-10.634,5.7679,0;-11.634,5.7679,0;-11.634,13.7679,0;-10.634,13.7679,0;-10.634,6.7679,0;-11.634,6.7679,0;-11.634,12.7679,0;-10.634,12.7679,0;-10.634,7.7679,0;-11.634,7.7679,0;-11.634,11.7679,0;-10.634,11.7679,0;-10.634,8.7679,0;-11.634,8.7679,0;-11.634,10.7679,0;-10.634,10.7679,0;-10.634,9.7679,0;-11.634,9.7679,0;-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;
DuplicatesChEBI188178_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188178_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188178_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188178_s0_p0.sdf