CompChem-Database: details for selected entry

ChEBI187098_s0_p0 (101546)

FormulaC36H71N2O6P
MW658.94
InChIKeyJMUVJDCMLYCVJU-ZZPFTVCZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms45
Number_Rings0
Number_Bonds115
Rotat_Bonds37
Unbranched_Chain19
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.55
logP10.5302
PSA140.92
MR193.084
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-426.61017
PM7_Total_Energy_ev-7705.57067
PM7_Electronic_Energy_ev-80007.47994
PM7_Dipole_Debye5.42353
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.464
PM7_LUMO_Energy_ev-0.338
PM7_COSMO_Area_square_ang787.41
PM7_COSMO_Volue_cubic_ang935.54
PM7_Electron_Affinity_ev0.338
PM7_Ionization_Energy_ev9.464
PM7_Energy_Gap_ev9.126
PM7_Global_Hardness_ev4.563
PM7_Global_Softness_ev0.21915406530791146
PM7_Chemical_Potential_ev-4.901
PM7_Electronigativity_ev4.901
PM7_Back_Donation_Energy_ev-1.14075
PM7_Electrophilicity_ev2.6320185185185183
OPENEYE_Name2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(icosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILESC(=CCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCCN)O
InChI1/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H
InChI_3D1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35-/m0/s1
AuxInfo1/1/N:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,31,30,28,26,24,8,22,3,20,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,40,42,43,44,45/E:(41,42)/F:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,31,30,28,26,24,8,22,3,20,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,42,40,43,44,45/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s32;;s4;s34s35;s32;s5s36;d5;;s35;;s33;s34;d40s42s43s44;s1;s2;s3;s4;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;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;-7.5,.866,0;14.8205,-13.5981,0;-1.5,.866,0;-.7679,-4.5981,0;-6.5,.866,0;13.9545,-13.0981,0;-2.5,.866,0;.0981,-5.0981,0;-5.5,.866,0;13.0885,-12.5981,0;-3.5,.866,0;.9641,-5.5981,0;-4.5,.866,0;12.2224,-12.0981,0;1.8301,-6.0981,0;11.3564,-11.5981,0;2.6962,-6.5981,0;10.4904,-11.0981,0;3.5622,-7.0981,0;9.6244,-10.5981,0;4.4282,-7.5981,0;8.7583,-10.0981,0;5.2942,-8.0981,0;7.8923,-9.5981,0;6.1603,-8.5981,0;7.0263,-9.0981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;14.5705,-14.0311,0;15.0705,-13.1651,0;15.2535,-13.8481,0;-1.5,.366,0;-1.5,1.366,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;14.2045,-12.6651,0;13.7045,-13.5311,0;-2.5,1.366,0;-2.5,.366,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;13.3385,-12.1651,0;12.8385,-13.0311,0;-3.5,1.366,0;-3.5,.366,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;12.4724,-11.6651,0;11.9724,-12.5311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;11.6064,-11.1651,0;11.1064,-12.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;10.7404,-10.6651,0;10.2404,-11.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;9.8744,-10.1651,0;9.3744,-11.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;5.9103,-9.0311,0;6.4103,-8.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;
DuplicatesChEBI187098_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187098_s0_p0.sdf