CompChem-Database: details for selected entry

ChEBI186813_s0_p0 (101301)

FormulaC44H72NO10P
MW806.03
InChIKeyRUMWXJZJQMOKAE-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.49
logP11.4224
PSA181.49
MR229.349
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-519.28222
PM7_Total_Energy_ev-9693.96579
PM7_Electronic_Energy_ev-132947.46357
PM7_Dipole_Debye2.97788
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.412
PM7_LUMO_Energy_ev-0.659
PM7_COSMO_Area_square_ang675.14
PM7_COSMO_Volue_cubic_ang1116.67
PM7_Electron_Affinity_ev0.659
PM7_Ionization_Energy_ev9.412
PM7_Energy_Gap_ev8.753
PM7_Global_Hardness_ev4.3765
PM7_Global_Softness_ev0.22849308808408544
PM7_Chemical_Potential_ev-5.0355
PM7_Electronigativity_ev5.0355
PM7_Back_Donation_Energy_ev-1.094125
PM7_Electrophilicity_ev2.8968651033931225
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-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/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/C44H72NO10P/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/h5,7,11-14,17-19,21-23,27,29,40-41H,3-4,6,8-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H72NO10P/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/h5,7,11-14,17-19,21-23,27,29,40-41H,3-4,6,8-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1
AuxInfo1/1/N:18,19,25,31,11,36,7,33,22,27,5,13,3,9,20,24,1,10,2,21,14,4,6,28,23,34,8,37,12,39,26,38,32,35,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:18,19,25,31,11,36,7,33,22,27,5,13,3,9,20,24,1,10,2,21,14,4,6,28,23,34,8,37,12,39,26,38,32,35,29,30,41,42,40,44,43,15,16,17,45,46,47,50,48,51,49,52,55,54,53,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s18;s12;s13;s14;s15;s16;s19;s26s29;s27;s28;s30;s31s33;s34;s35;s37s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;-12,10.2679,0;-12,8.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-12.866,10.7679,0;-11.134,7.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-12.866,15.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,9.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12.866,11.7679,0;-11.134,6.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12.866,14.7679,0;-7.5,-2.5981,0;-12.866,12.7679,0;-11.134,5.7679,0;-11.134,1.7679,0;-12.866,13.7679,0;-11.134,4.7679,0;-11.134,2.7679,0;-11.134,3.7679,0;-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;-11.567,10.5179,0;-12.433,8.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-13.299,10.5179,0;-10.701,8.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,15.7679,0;-13.366,15.7679,0;-12.866,16.2679,0;-.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;-12.5,9.2679,0;-11.5,9.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,11.7679,0;-13.366,11.7679,0;-11.634,6.7679,0;-10.634,6.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-13.366,14.7679,0;-12.366,14.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,12.7679,0;-13.366,12.7679,0;-11.634,5.7679,0;-10.634,5.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-13.366,13.7679,0;-12.366,13.7679,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11.634,3.7679,0;-10.634,3.7679,0;-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;
DuplicatesChEBI186813_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186813_s0_p0.sdf