CompChem-Database: details for selected entry

ChEBI179504_s0_p0 (95481)

FormulaC36H73N2O6P
MW660.96
InChIKeyGDQHRVHWCRZKOF-ZZPFTVCZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms118
Number_Heavy_Atoms45
Number_Rings0
Number_Bonds117
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.79
logP10.7542
PSA140.92
MR193.558
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-455.32354
PM7_Total_Energy_ev-7733.28224
PM7_Electronic_Energy_ev-86898.20815
PM7_Dipole_Debye3.21463
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.451
PM7_LUMO_Energy_ev-0.217
PM7_COSMO_Area_square_ang730.18
PM7_COSMO_Volue_cubic_ang927.03
PM7_Electron_Affinity_ev0.217
PM7_Ionization_Energy_ev9.451
PM7_Energy_Gap_ev9.234
PM7_Global_Hardness_ev4.617
PM7_Global_Softness_ev0.21659085986571366
PM7_Chemical_Potential_ev-4.834
PM7_Electronigativity_ev4.834
PM7_Back_Donation_Energy_ev-1.15425
PM7_Electrophilicity_ev2.530599523500108
OPENEYE_Name2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-(octadecanoylamino)hexadec-4-enyl] hydrogen phosphate
SMILESC(=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO[P@](=O)(OCCN)O
InChI1/C36H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H
InChI_3D1S/C36H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35-/m0/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,30,28,18,26,14,23,10,19,6,15,1,11,2,7,32,33,34,36,35,3,37,38,41,39,40,42,43,44,45/E:(41,42)/F:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,30,28,18,26,14,23,10,19,6,15,1,11,2,7,32,33,34,36,35,3,37,38,41,39,42,40,43,44,45/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;s32;;s2;s34s35;s32;s3s36;d3;;s35;;s33;s34;d40s42s43s44;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;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.366,-4.0981,0;-5.5,9.5263,0;-15.0885,-12.5981,0;-.5,.866,0;-1.2321,-4.5981,0;-5,8.6603,0;-14.2224,-12.0981,0;-1,1.7321,0;-2.0981,-5.0981,0;-4.5,7.7942,0;-13.3564,-11.5981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-4,6.9282,0;-12.4904,-11.0981,0;-2,3.4641,0;-3.8301,-6.0981,0;-3.5,6.0622,0;-11.6244,-10.5981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-3,5.1962,0;-10.7583,-10.0981,0;-5.5622,-7.0981,0;-9.8923,-9.5981,0;-6.4282,-7.5981,0;-9.0263,-9.0981,0;-7.2942,-8.0981,0;-8.1603,-8.5981,0;4.5981,-3.6962,0;3.7321,-4.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;5.4641,-3.1962,0;-.366,-3.0981,0;.5,-4.5981,0;2.5,-6.0622,0;.866,-1.2321,0;1.134,-5.6962,0;2.866,-4.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-14.8385,-13.0311,0;-15.3385,-12.1651,0;-15.5215,-12.8481,0;-.933,.616,0;-.067,1.116,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-4.567,8.9103,0;-5.433,8.4103,0;-14.4724,-11.6651,0;-13.9724,-12.5311,0;-1.433,1.4821,0;-.567,1.9821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-13.6064,-11.1651,0;-13.1064,-12.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-12.7404,-10.6651,0;-12.2404,-11.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.8744,-10.1651,0;-11.3744,-11.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-6.1782,-8.0311,0;-6.6782,-7.1651,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;4.8481,-4.1292,0;4.3481,-3.2631,0;3.9821,-4.6292,0;3.4821,-3.7631,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;5.8971,-3.4462,0;5.4641,-2.6962,0;-.799,-2.8481,0;1.299,-1.4821,0;1.134,-6.1962,0;
DuplicatesChEBI179504_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p0.sdf