CompChem-Database: details for selected entry

ChEBI186072_s0_p0 (100633)

FormulaC52H94NO10P
MW924.29
InChIKeyGTOHROVBZXDEIN-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds157
Rotat_Bonds52
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.82
logP15.2152
PSA181.49
MR269.227
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-630.11506
PM7_Total_Energy_ev-10976.61162
PM7_Electronic_Energy_ev-168392.68741
PM7_Dipole_Debye2.81603
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.647
PM7_LUMO_Energy_ev-0.596
PM7_COSMO_Area_square_ang806.72
PM7_COSMO_Volue_cubic_ang1340.34
PM7_Electron_Affinity_ev0.596
PM7_Ionization_Energy_ev9.647
PM7_Energy_Gap_ev9.051
PM7_Global_Hardness_ev4.5255
PM7_Global_Softness_ev0.22097005855706553
PM7_Chemical_Potential_ev-5.1215
PM7_Electronigativity_ev5.1215
PM7_Back_Donation_Energy_ev-1.131375
PM7_Electrophilicity_ev2.897996050160203
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-tetracosanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C52H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,48-49H,3-11,13,15-17,19,21-24,26,28-30,32,34-47,53H2,1-2H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C52H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,48-49H,3-11,13,15-17,19,21-24,26,28-30,32,34-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,20-18-,27-25-,33-31-/t48-,49+/m1/s1
AuxInfo1/1/N:13,12,22,21,28,27,31,23,33,17,35,7,37,5,39,15,41,3,43,1,45,14,47,46,2,44,4,42,16,40,6,38,8,36,18,34,24,32,29,30,25,26,19,20,49,50,48,52,51,9,10,11,53,54,55,56,58,57,59,60,63,62,61,64/E:(56,57)(58,59)/F:13,12,22,21,28,27,31,23,33,17,35,7,37,5,39,15,41,3,43,1,45,14,47,46,2,44,4,42,16,40,6,38,8,36,18,34,24,32,29,30,25,26,19,20,49,50,48,52,51,9,10,11,53,54,55,58,56,59,57,60,63,62,61,64/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s25;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;;;s11s48;s49s50;s51;d9;d10;d11;;s11;;s9s49;s10s52;s48;s50;d57s59s62s63;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s53;s58;s59;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-5.366,11.0263,0;-1.5,13.5263,0;-.5,-6.0622,0;-5.366,34.0263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-5.366,33.0263,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-5.366,32.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;-5.366,31.0263,0;-5.366,15.0263,0;-5.366,30.0263,0;-5.366,16.0263,0;-5.366,29.0263,0;-5.366,17.0263,0;-5.366,28.0263,0;-5.366,18.0263,0;-5.366,27.0263,0;-5.366,19.0263,0;-5.366,26.0263,0;-5.366,20.0263,0;-5.366,25.0263,0;-5.366,21.0263,0;-5.366,24.0263,0;-5.366,22.0263,0;-5.366,23.0263,0;-1.5,11.5263,0;-5.5,9.5263,0;-3.5,9.5263,0;-1.5,12.5263,0;-4.5,9.5263,0;-.5,12.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-.634,14.0263,0;-.5,9.5263,0;-2.366,14.0263,0;-1.5,8.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-1.5,10.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.866,34.0263,0;-4.866,34.0263,0;-5.366,34.5263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4.866,33.0263,0;-5.866,33.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.866,32.0263,0;-5.866,32.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;-4.866,31.0263,0;-5.866,31.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,30.0263,0;-5.866,30.0263,0;-5.866,16.0263,0;-4.866,16.0263,0;-4.866,29.0263,0;-5.866,29.0263,0;-5.866,17.0263,0;-4.866,17.0263,0;-4.866,28.0263,0;-5.866,28.0263,0;-5.866,18.0263,0;-4.866,18.0263,0;-4.866,27.0263,0;-5.866,27.0263,0;-5.866,19.0263,0;-4.866,19.0263,0;-4.866,26.0263,0;-5.866,26.0263,0;-5.866,20.0263,0;-4.866,20.0263,0;-4.866,25.0263,0;-5.866,25.0263,0;-5.866,21.0263,0;-4.866,21.0263,0;-4.866,24.0263,0;-5.866,24.0263,0;-5.866,22.0263,0;-4.866,22.0263,0;-4.866,23.0263,0;-5.866,23.0263,0;-1,11.5263,0;-2,11.5263,0;-5.5,9.0263,0;-5.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-2,12.5263,0;-4.5,9.0263,0;-.25,12.9593,0;-.25,12.0933,0;-2.366,14.5263,0;-1.067,8.2763,0;
DuplicatesChEBI186072_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186072_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186072_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186072_s0_p0.sdf