CompChem-Database: details for selected entry

ChEBI185131_s0_p0 (99793)

FormulaC52H98NO10P
MW928.32
InChIKeyPIUOWJKNSPIEJL-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds161
Rotat_Bonds54
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP13.71
logP15.6632
PSA181.49
MR270.175
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-674.21244
PM7_Total_Energy_ev-11032.32154
PM7_Electronic_Energy_ev-155549.53465
PM7_Dipole_Debye1.68453
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.651
PM7_LUMO_Energy_ev-0.473
PM7_COSMO_Area_square_ang960.97
PM7_COSMO_Volue_cubic_ang1346.65
PM7_Electron_Affinity_ev0.473
PM7_Ionization_Energy_ev9.651
PM7_Energy_Gap_ev9.178
PM7_Global_Hardness_ev4.589
PM7_Global_Softness_ev0.21791239921551536
PM7_Chemical_Potential_ev-5.062
PM7_Electronigativity_ev5.062
PM7_Back_Donation_Energy_ev-1.14725
PM7_Electrophilicity_ev2.791876661582044
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C52H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)60-45-48(46-61-64(58,59)62-47-49(53)52(56)57)63-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-47,53H2,1-2H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C52H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)60-45-48(46-61-64(58,59)62-47-49(53)52(56)57)63-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-47,53H2,1-2H3,(H,56,57)(H,58,59)/b19-17-,20-18-/t48-,49+/m1/s1
AuxInfo1/1/N:9,8,17,16,25,24,33,32,35,34,27,26,19,18,11,10,2,1,4,3,13,12,21,29,20,37,41,28,45,36,47,40,46,44,42,43,38,39,30,31,22,23,14,15,49,50,48,52,51,5,6,7,53,54,55,56,58,57,59,60,63,62,61,64/E:(56,57)(58,59)/F:9,8,17,16,25,24,33,32,35,34,27,26,19,18,11,10,2,1,4,3,13,12,21,29,20,37,41,28,45,36,47,40,46,44,42,43,38,39,30,31,22,23,14,15,49,50,48,52,51,5,6,7,53,54,55,58,56,59,57,60,63,62,61,64/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s32;s27s33;s28;s29;s30;s31;s36;s37;s38;s39;s40s43;s41;s42;s45s46;;;;s7s48;s49s50;s51;d5;d6;d7;;s7;;s5s49;s6s52;s48;s50;d57s59s62s63;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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:;-14,-17,0;-.5,-.866,0;-14.866,-16.5,0;-14.866,-2.5,0;-12.5,-.866,0;-11,2,0;-4,6.9282,0;-14,-25,0;-.5,.866,0;-14,-18,0;-1.5,-.866,0;-14.866,-15.5,0;-14.866,-3.5,0;-11.5,-.866,0;-3.5,6.0622,0;-14,-24,0;-1,1.7321,0;-14,-19,0;-2.5,-.866,0;-14.866,-14.5,0;-14.866,-4.5,0;-10.5,-.866,0;-3,5.1962,0;-14,-23,0;-1.5,2.5981,0;-14,-20,0;-3.5,-.866,0;-14.866,-13.5,0;-14.866,-5.5,0;-9.5,-.866,0;-2.5,4.3301,0;-14,-22,0;-2,3.4641,0;-14,-21,0;-4.5,-.866,0;-14.866,-12.5,0;-14.866,-6.5,0;-8.5,-.866,0;-5.5,-.866,0;-14.866,-11.5,0;-14.866,-7.5,0;-7.5,-.866,0;-6.5,-.866,0;-14.866,-10.5,0;-14.866,-8.5,0;-14.866,-9.5,0;-12,3,0;-14,-1,0;-14,1,0;-11,3,0;-14,0,0;-10,3,0;-15.732,-2,0;-13,-1.7321,0;-10.134,1.5,0;-14,4,0;-11.866,1.5,0;-15,3,0;-14,-2,0;-13,0,0;-13,3,0;-14,2,0;-14,3,0;.5,0,0;-13.567,-16.75,0;-.25,-1.299,0;-15.299,-16.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-14.5,-25,0;-13.5,-25,0;-14,-25.5,0;-.933,.616,0;-.067,1.116,0;-14.5,-18,0;-13.5,-18,0;-1.5,-.366,0;-1.5,-1.366,0;-14.366,-15.5,0;-15.366,-15.5,0;-15.366,-3.5,0;-14.366,-3.5,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,-24,0;-14.5,-24,0;-1.433,1.4821,0;-.567,1.9821,0;-14.5,-19,0;-13.5,-19,0;-2.5,-.366,0;-2.5,-1.366,0;-14.366,-14.5,0;-15.366,-14.5,0;-15.366,-4.5,0;-14.366,-4.5,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,-23,0;-14.5,-23,0;-1.933,2.3481,0;-1.067,2.8481,0;-14.5,-20,0;-13.5,-20,0;-3.5,-.366,0;-3.5,-1.366,0;-14.366,-13.5,0;-15.366,-13.5,0;-15.366,-5.5,0;-14.366,-5.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-13.5,-22,0;-14.5,-22,0;-2.433,3.2141,0;-1.567,3.7141,0;-14.5,-21,0;-13.5,-21,0;-4.5,-.366,0;-4.5,-1.366,0;-14.366,-12.5,0;-15.366,-12.5,0;-15.366,-6.5,0;-14.366,-6.5,0;-8.5,-1.366,0;-8.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-14.366,-11.5,0;-15.366,-11.5,0;-15.366,-7.5,0;-14.366,-7.5,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-14.366,-10.5,0;-15.366,-10.5,0;-15.366,-8.5,0;-14.366,-8.5,0;-14.366,-9.5,0;-15.366,-9.5,0;-12,3.5,0;-12,2.5,0;-14.5,-1,0;-13.5,-1,0;-13.5,1,0;-14.5,1,0;-11,3.5,0;-14.5,0,0;-9.75,2.567,0;-9.75,3.433,0;-11.866,1,0;-15.25,3.433,0;
DuplicatesChEBI185131_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185131_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185131_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185131_s0_p0.sdf