CompChem-Database: details for selected entry

ChEBI180063_s0_p0 (95994)

FormulaC44H76NO10P
MW810.06
InChIKeyDERBZMCOPJTRSZ-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.21
logP11.8704
PSA181.49
MR230.297
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-561.86678
PM7_Total_Energy_ev-9749.42944
PM7_Electronic_Energy_ev-129352.58314
PM7_Dipole_Debye3.18089
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.604
PM7_LUMO_Energy_ev-0.594
PM7_COSMO_Area_square_ang763.84
PM7_COSMO_Volue_cubic_ang1126.54
PM7_Electron_Affinity_ev0.594
PM7_Ionization_Energy_ev9.604
PM7_Energy_Gap_ev9.01
PM7_Global_Hardness_ev4.505
PM7_Global_Softness_ev0.22197558268590456
PM7_Chemical_Potential_ev-5.099
PM7_Electronigativity_ev5.099
PM7_Back_Donation_Energy_ev-1.12625
PM7_Electrophilicity_ev2.8856604883462817
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1
AuxInfo1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,35,16,37,1,39,2,17,38,4,36,6,34,19,32,8,30,10,28,21,26,25,22,23,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:14,15,20,24,9,27,7,29,18,31,5,33,3,35,16,37,1,39,2,17,38,4,36,6,34,19,32,8,30,10,28,21,26,25,22,23,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;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;s44;s45;s45;s50;s51;/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;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-11.866,-21.2321,0;-.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;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-20.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-19.2321,0;-11.866,-7.2321,0;-11.866,-18.2321,0;-11.866,-8.2321,0;-11.866,-17.2321,0;-11.866,-9.2321,0;-11.866,-16.2321,0;-11.866,-10.2321,0;-11.866,-15.2321,0;-11.866,-11.2321,0;-11.866,-14.2321,0;-11.866,-12.2321,0;-11.866,-13.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.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;-12.366,-21.2321,0;-11.366,-21.2321,0;-11.866,-21.7321,0;-.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;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-20.2321,0;-12.366,-20.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-19.2321,0;-12.366,-19.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-18.2321,0;-12.366,-18.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-17.2321,0;-12.366,-17.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-16.2321,0;-12.366,-16.2321,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-12.366,-11.2321,0;-11.366,-11.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-12.2321,0;-11.366,-12.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;
DuplicatesChEBI180063_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180063_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180063_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180063_s0_p0.sdf