CompChem-Database: details for selected entry

ChEBI180087_s0_p0 (96017)

FormulaC44H74NO10P
MW808.04
InChIKeyIWPOMZUTHSVWMW-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds129
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
XLogP7.15
logP11.6464
PSA181.49
MR229.823
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-535.50215
PM7_Total_Energy_ev-9721.50039
PM7_Electronic_Energy_ev-135853.2668
PM7_Dipole_Debye4.28636
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.324
PM7_LUMO_Energy_ev-0.6
PM7_COSMO_Area_square_ang700.31
PM7_COSMO_Volue_cubic_ang1127.8
PM7_Electron_Affinity_ev0.6
PM7_Ionization_Energy_ev9.324
PM7_Energy_Gap_ev8.724
PM7_Global_Hardness_ev4.362
PM7_Global_Softness_ev0.22925263640531865
PM7_Chemical_Potential_ev-4.962
PM7_Electronigativity_ev4.962
PM7_Back_Donation_Energy_ev-1.0905
PM7_Electrophilicity_ev2.822265474552957
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=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/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,27,29,40-41H,3-4,6,8-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1
AuxInfo1/1/N:16,17,22,28,9,33,7,37,20,39,5,35,3,31,18,25,1,12,2,19,11,4,6,24,21,30,8,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:16,17,22,28,9,33,7,37,20,39,5,35,3,31,18,25,1,12,2,19,11,4,6,24,21,30,8,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,50,48,51,49,52,55,54,53,56/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s26;s24;s25;s27;s28;s30;s31;s32;s33;s34s36;s35s37;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;-11.134,7.7679,0;-12,8.2679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-12,16.2679,0;-.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;-11.134,6.7679,0;-12,9.2679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12,15.2679,0;-7.5,-2.5981,0;-11.134,5.7679,0;-12,10.2679,0;-11.134,1.7679,0;-12,14.2679,0;-11.134,4.7679,0;-12,11.2679,0;-11.134,2.7679,0;-12,13.2679,0;-11.134,3.7679,0;-12,12.2679,0;-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;-10.701,8.0179,0;-12.433,8.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,16.2679,0;-12.5,16.2679,0;-12,16.7679,0;-.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;-11.634,6.7679,0;-10.634,6.7679,0;-11.5,9.2679,0;-12.5,9.2679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-12.5,15.2679,0;-11.5,15.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,5.7679,0;-10.634,5.7679,0;-11.5,10.2679,0;-12.5,10.2679,0;-10.634,1.7679,0;-11.634,1.7679,0;-12.5,14.2679,0;-11.5,14.2679,0;-11.634,4.7679,0;-10.634,4.7679,0;-11.5,11.2679,0;-12.5,11.2679,0;-10.634,2.7679,0;-11.634,2.7679,0;-12.5,13.2679,0;-11.5,13.2679,0;-11.634,3.7679,0;-10.634,3.7679,0;-11.5,12.2679,0;-12.5,12.2679,0;-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;
DuplicatesChEBI180087_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180087_s0_p0.sdf