CompChem-Database: details for selected entry

ChEBI184370_s0_p0 (99102)

FormulaC52H100NO10P
MW930.34
InChIKeyBJZNBUZDDKVSLR-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds163
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP14.78
logP15.8872
PSA181.49
MR270.649
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-700.9809
PM7_Total_Energy_ev-11060.04618
PM7_Electronic_Energy_ev-156398.37633
PM7_Dipole_Debye3.52414
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.548
PM7_LUMO_Energy_ev-0.549
PM7_COSMO_Area_square_ang917.2
PM7_COSMO_Volue_cubic_ang1348.01
PM7_Electron_Affinity_ev0.549
PM7_Ionization_Energy_ev9.548
PM7_Energy_Gap_ev8.999
PM7_Global_Hardness_ev4.4995
PM7_Global_Softness_ev0.222246916324036
PM7_Chemical_Potential_ev-5.0485
PM7_Electronigativity_ev5.0485
PM7_Back_Donation_Energy_ev-1.124875
PM7_Electrophilicity_ev2.83224272141349
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-docosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C52H100NO10P/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/h17,19,48-49H,3-16,18,20-47,53H2,1-2H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C52H100NO10P/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/h17,19,48-49H,3-16,18,20-47,53H2,1-2H3,(H,56,57)(H,58,59)/b19-17-/t48-,49+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,45,9,47,15,21,46,27,44,31,42,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,49,50,48,52,51,3,4,5,53,54,55,56,58,57,59,60,63,62,61,64/E:(56,57)(58,59)/F:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,45,9,47,15,21,46,27,44,31,42,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,49,50,48,52,51,3,4,5,53,54,55,58,56,59,57,60,63,62,61,64/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40;s41;s42;s43;s44;s45s46;;;;s5s48;s49s50;s51;d3;d4;d5;;s5;;s3s49;s4s52;s48;s50;d57s59s62s63;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;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:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-13,4,0;-4,6.9282,0;-16.866,-23.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-22.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-21.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-20.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-19.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-18.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-17.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-16.5,0;-16.866,-10.5,0;-16.866,-15.5,0;-16.866,-11.5,0;-16.866,-14.5,0;-16.866,-12.5,0;-16.866,-13.5,0;-14,3,0;-16,-1,0;-16,1,0;-13,3,0;-16,0,0;-12,3,0;-17.7321,-2,0;-15,-1.7321,0;-13.866,4.5,0;-16,4,0;-12.134,4.5,0;-17,3,0;-16,-2,0;-15,0,0;-15,3,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-23.5,0;-16.366,-23.5,0;-16.866,-24,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-22.5,0;-17.366,-22.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-21.5,0;-17.366,-21.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-20.5,0;-17.366,-20.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-19.5,0;-17.366,-19.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-18.5,0;-17.366,-18.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-17.5,0;-17.366,-17.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-16.5,0;-17.366,-16.5,0;-17.366,-10.5,0;-16.366,-10.5,0;-16.366,-15.5,0;-17.366,-15.5,0;-17.366,-11.5,0;-16.366,-11.5,0;-16.366,-14.5,0;-17.366,-14.5,0;-17.366,-12.5,0;-16.366,-12.5,0;-16.366,-13.5,0;-17.366,-13.5,0;-14,3.5,0;-14,2.5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-13,2.5,0;-16.5,0,0;-11.75,2.567,0;-11.75,3.433,0;-12.134,5,0;-17.25,3.433,0;
DuplicatesChEBI184370_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184370_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184370_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184370_s0_p0.sdf