CompChem-Database: details for selected entry

ChEBI184606_s0_p0 (99305)

FormulaC36H72NO7P
MW661.94
InChIKeyUBSQUFRHLMOAJH-TVVGNCBLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms117
Number_Heavy_Atoms45
Number_Rings0
Number_Bonds116
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.89
logP11.4035
PSA127.12
MR191.765
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-492.23749
PM7_Total_Energy_ev-7828.39318
PM7_Electronic_Energy_ev-88245.35724
PM7_Dipole_Debye2.12359
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.369
PM7_LUMO_Energy_ev-0.361
PM7_COSMO_Area_square_ang702.98
PM7_COSMO_Volue_cubic_ang947.46
PM7_Electron_Affinity_ev0.361
PM7_Ionization_Energy_ev9.369
PM7_Energy_Gap_ev9.008
PM7_Global_Hardness_ev4.504
PM7_Global_Softness_ev0.22202486678507993
PM7_Chemical_Potential_ev-4.865
PM7_Electronigativity_ev4.865
PM7_Back_Donation_Energy_ev-1.126
PM7_Electrophilicity_ev2.627467251332149
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-1-enoxy]propyl] pentadecanoate
SMILESC(=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/f/h39H
InChI_3D1S/C36H72NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-35(34-44-45(39,40)43-32-30-37)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b31-28-/t35-/m1/s1
AuxInfo1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,39,40,41,42,43,44,45/E:(39,40)/F:4,5,8,9,12,13,16,17,20,21,24,25,28,29,30,31,26,22,27,18,23,14,19,10,15,6,11,1,7,32,2,33,34,35,36,3,37,38,40,39,41,42,43,44,45/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;;s32;;;s34s35;s32;d3;;;s2s36;s3s34;s33;s35;d39s40s43s44;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;s37;s37;s40;/rC:;-.5,-.866,0;-3.0981,-2.0981,0;-7,12.1244,0;-3.0981,-16.0981,0;-.5,.866,0;-3.0981,-3.0981,0;-6.5,11.2583,0;-3.0981,-15.0981,0;-1,1.7321,0;-3.0981,-4.0981,0;-6,10.3923,0;-3.0981,-14.0981,0;-1.5,2.5981,0;-3.0981,-5.0981,0;-5.5,9.5263,0;-3.0981,-13.0981,0;-2,3.4641,0;-3.0981,-6.0981,0;-5,8.6603,0;-3.0981,-12.0981,0;-2.5,4.3301,0;-3.0981,-7.0981,0;-4.5,7.7942,0;-3.0981,-11.0981,0;-3,5.1962,0;-3.0981,-8.0981,0;-4,6.9282,0;-3.0981,-10.0981,0;-3.5,6.0622,0;-3.0981,-9.0981,0;3.5981,-1.5,0;3.0981,-2.366,0;-1.366,-2.0981,0;.366,-3.0981,0;-.5,-2.5981,0;4.0981,-.634,0;-3.9641,-1.5981,0;2.9641,-4.5981,0;1.5981,-4.9641,0;0,-1.7321,0;-2.2321,-1.5981,0;2.5981,-3.2321,0;1.232,-3.5981,0;2.0981,-4.0981,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-3.5981,-16.0981,0;-2.5981,-16.0981,0;-3.0981,-16.5981,0;-.933,.616,0;-.067,1.116,0;-3.5981,-3.0981,0;-2.5981,-3.0981,0;-6.067,11.5083,0;-6.933,11.0083,0;-2.5981,-15.0981,0;-3.5981,-15.0981,0;-1.433,1.4821,0;-.567,1.9821,0;-3.5981,-4.0981,0;-2.5981,-4.0981,0;-5.567,10.6423,0;-6.433,10.1423,0;-2.5981,-14.0981,0;-3.5981,-14.0981,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5981,-5.0981,0;-2.5981,-5.0981,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.5981,-13.0981,0;-3.5981,-13.0981,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5981,-6.0981,0;-2.5981,-6.0981,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.5981,-12.0981,0;-3.5981,-12.0981,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5981,-7.0981,0;-2.5981,-7.0981,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.5981,-11.0981,0;-3.5981,-11.0981,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.5981,-8.0981,0;-2.5981,-8.0981,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.5981,-10.0981,0;-3.5981,-10.0981,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.5981,-9.0981,0;-2.5981,-9.0981,0;3.1651,-1.25,0;4.0311,-1.75,0;3.5311,-2.616,0;2.6651,-2.116,0;-1.616,-2.5311,0;-1.116,-1.6651,0;.616,-2.6651,0;.116,-3.5311,0;-.75,-3.0311,0;4.5981,-.634,0;3.8481,-.201,0;1.8481,-5.3971,0;
DuplicatesChEBI184606_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184606_s0_p0.sdf