CompChem-Database: details for selected entry

ChEBI187849_s0_p0 (102247)

FormulaC36H73N2O7P
MW676.96
InChIKeyDBKJMNKCKPSZRT-FASTWFIQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms46
Number_Rings0
Number_Bonds118
Rotat_Bonds39
Unbranched_Chain18
Chiral_Centers3
ONatoms9
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.84
logP9.725
PSA161.15
MR194.72
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-499.09255
PM7_Total_Energy_ev-8028.52261
PM7_Electronic_Energy_ev-90621.13455
PM7_Dipole_Debye6.34594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.454
PM7_LUMO_Energy_ev-0.317
PM7_COSMO_Area_square_ang731.24
PM7_COSMO_Volue_cubic_ang940.84
PM7_Electron_Affinity_ev0.317
PM7_Ionization_Energy_ev9.454
PM7_Energy_Gap_ev9.137
PM7_Global_Hardness_ev4.5685
PM7_Global_Softness_ev0.2188902265513845
PM7_Chemical_Potential_ev-4.8855
PM7_Electronigativity_ev4.8855
PM7_Back_Donation_Energy_ev-1.142125
PM7_Electrophilicity_ev2.612248029987961
OPENEYE_Name2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-[[(2~{S})-2-hydroxyicosanoyl]amino]tetradec-4-enyl] hydrogen phosphate
SMILESC(=CC(C(COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O)O
InChI1/C36H73N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-12-10-8-6-4-2/h26,28,33-35,39-40H,3-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/f/h38,42H
InChI_3D1S/C36H73N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-12-10-8-6-4-2/h26,28,33-35,39-40H,3-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b28-26+/t33-,34-,35-/m0/s1
AuxInfo1/1/N:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,24,25,12,26,9,27,6,28,1,29,2,30,31,32,33,36,34,35,3,37,38,41,42,39,40,43,44,45,46/E:(42,43)/F:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,24,25,12,26,9,27,6,28,1,29,2,30,31,32,33,36,34,35,3,37,38,41,42,39,43,40,44,45,46/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;;s31;;s2;s3s30;s33s34;s31;s3s36;d3;;s34;s35;;s32;s33;d40s43s44s45;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;s35;s36;s37;s37;s38;s41;s42;s43;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-4.5,7.7942,0;18.6865,6.9019,0;-.5,.866,0;-4,6.9282,0;17.8205,6.4019,0;-1,1.7321,0;-3.5,6.0622,0;16.9545,5.9019,0;-1.5,2.5981,0;-3,5.1962,0;16.0885,5.4019,0;-2,3.4641,0;-2.5,4.3301,0;15.2224,4.9019,0;14.3564,4.4019,0;13.4904,3.9019,0;12.6244,3.4019,0;11.7583,2.9019,0;10.8923,2.4019,0;10.0263,1.9019,0;9.1603,1.4019,0;8.2942,.9019,0;7.4282,.4019,0;6.5622,-.0981,0;5.6962,-.5981,0;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;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;18.9365,6.4689,0;18.4365,7.3349,0;19.1196,7.1519,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;17.5705,6.8349,0;18.0705,5.9689,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;16.7045,6.3349,0;17.2045,5.4689,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;15.8385,5.8349,0;16.3385,4.9689,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;14.9724,5.3349,0;15.4724,4.4689,0;14.1064,4.8349,0;14.6064,3.9689,0;13.2404,4.3349,0;13.7404,3.4689,0;12.3744,3.8349,0;12.8744,2.9689,0;11.5083,3.3349,0;12.0083,2.4689,0;10.6423,2.8349,0;11.1423,1.9689,0;9.7763,2.3349,0;10.2763,1.4689,0;8.9103,1.8349,0;9.4103,.9689,0;8.0442,1.3349,0;8.5442,.4689,0;7.1782,.8349,0;7.6782,-.0311,0;6.3122,.3349,0;6.8122,-.5311,0;5.4462,-.1651,0;5.9462,-1.0311,0;4.5801,-.6651,0;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;
DuplicatesChEBI187849_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187849_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187849_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187849_s0_p0.sdf