CompChem-Database: details for selected entry

ChEBI187167_s0_p0 (101608)

FormulaC42H85N2O7P
MW761.12
InChIKeyMIHAATQWUYFGSX-RHTNHLNHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain22
Chiral_Centers3
ONatoms9
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.81
logP12.0656
PSA161.15
MR223.562
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-524.44313
PM7_Total_Energy_ev-8928.22697
PM7_Electronic_Energy_ev-102946.77829
PM7_Dipole_Debye5.18593
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.379
PM7_LUMO_Energy_ev-0.248
PM7_COSMO_Area_square_ang867.36
PM7_COSMO_Volue_cubic_ang1069.81
PM7_Electron_Affinity_ev0.248
PM7_Ionization_Energy_ev9.379
PM7_Energy_Gap_ev9.131
PM7_Global_Hardness_ev4.5655
PM7_Global_Softness_ev0.21903405979629834
PM7_Chemical_Potential_ev-4.8135
PM7_Electronigativity_ev4.8135
PM7_Back_Donation_Energy_ev-1.141375
PM7_Electrophilicity_ev2.5374857354068556
OPENEYE_Name2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-[[(2~{S})-2-hydroxytetracosanoyl]amino]hexadec-4-enyl] hydrogen phosphate
SMILESC(=CC(C(COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO[P@](=O)(OCCN)O)O
InChI1/C42H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-41,45-46H,3-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/f/h44,48H
InChI_3D1S/C42H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-41,45-46H,3-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b34-32+/t39-,40-,41-/m0/s1
AuxInfo1/1/N:5,4,8,7,11,10,14,13,17,16,20,19,21,18,22,23,24,25,26,27,28,29,30,15,31,12,32,9,33,6,34,1,35,2,36,37,38,39,42,40,41,3,43,44,47,48,45,46,49,50,51,52/E:(48,49)/F:5,4,8,7,11,10,14,13,17,16,20,19,21,18,22,23,24,25,26,27,28,29,30,15,31,12,32,9,33,6,34,1,35,2,36,37,38,39,42,40,41,3,43,44,47,48,45,49,46,50,51,52/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s37;;s2;s3s36;s39s40;s37;s3s42;d3;;s40;s41;;s38;s39;d46s49s50s51;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;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s43;s44;s47;s48;s49;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;-5.1698,16.2224,0;-.5,.866,0;-5,8.6603,0;-4.6699,15.3564,0;-1,1.7321,0;-4.5,7.7942,0;-4.1699,14.4904,0;-1.5,2.5981,0;-4,6.9282,0;-3.6699,13.6244,0;-2,3.4641,0;-3.5,6.0622,0;-3.1699,12.7583,0;-2.5,4.3301,0;-3,5.1962,0;-2.6699,11.8923,0;-2.1699,11.0263,0;-1.6699,10.1603,0;-1.1699,9.2942,0;-.6699,8.4282,0;-.1699,7.5622,0;.3301,6.6962,0;.8301,5.8301,0;1.3301,4.9641,0;1.8301,4.0981,0;2.3301,3.2321,0;2.8301,2.366,0;3.3301,1.5,0;3.8301,.634,0;4.3301,-.2321,0;4.8301,-1.0981,0;3.9641,-1.5981,0;-.5981,-6.6962,0;.2679,-6.1962,0;1,-3.4641,0;0,-1.7321,0;3.0981,-2.0981,0;.5,-2.5981,0;-1.4641,-7.1962,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;3.5981,-2.9641,0;2.866,-4.6962,0;1.134,-5.6962,0;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;-4.7368,16.4724,0;-5.6029,15.9724,0;-5.4198,16.6555,0;-.933,.616,0;-.067,1.116,0;-4.567,8.9103,0;-5.433,8.4103,0;-5.1029,15.1064,0;-4.2368,15.6064,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.6029,14.2404,0;-3.7368,14.7404,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.1029,13.3744,0;-3.2368,13.8744,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.6029,12.5083,0;-2.7368,13.0083,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.1029,11.6423,0;-2.2368,12.1423,0;-2.6029,10.7763,0;-1.7368,11.2763,0;-2.1029,9.9103,0;-1.2368,10.4103,0;-1.6029,9.0442,0;-.7369,9.5442,0;-1.1029,8.1782,0;-.2369,8.6782,0;-.6029,7.3122,0;.2631,7.8122,0;-.1029,6.4462,0;.7631,6.9462,0;.3971,5.5801,0;1.2631,6.0801,0;.8971,4.7141,0;1.7631,5.2141,0;1.3971,3.8481,0;2.2631,4.3481,0;1.8971,2.9821,0;2.7631,3.4821,0;2.3971,2.116,0;3.2631,2.616,0;2.8971,1.25,0;3.7631,1.75,0;3.3971,.384,0;4.2631,.884,0;3.8971,-.4821,0;4.7631,.0179,0;5.2631,-.8481,0;5.0801,-1.5311,0;3.7141,-1.1651,0;4.2141,-2.0311,0;-.8481,-6.2631,0;-.3481,-7.1292,0;.5179,-6.6292,0;.0179,-5.7631,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;2.8481,-1.6651,0;.067,-2.8481,0;-1.8971,-6.9462,0;-1.4641,-7.6962,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.3481,-3.3971,0;3.299,-4.9462,0;
DuplicatesChEBI187167_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187167_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187167_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187167_s0_p0.sdf