CompChem-Database: details for selected entry

CHEMBL5193182_m2_s0_p7 (2535656)

FormulaC36H84N6O6P2
MW759.04
InChIKeyDYJKGTNOZJQRFV-ULDRXPGMNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms134
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds133
Rotat_Bonds39
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP4.75
logP0.79
PSA210.12
MR220.053
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol981.19938
PM7_Total_Energy_ev-8739.45676
PM7_Electronic_Energy_ev-107346.61502
PM7_Dipole_Debye22.9095
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.723
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang821.19
PM7_COSMO_Volue_cubic_ang1060.91
PM7_Electron_Affinity_ev-0.07
PM7_Ionization_Energy_ev-5.685
PM7_Energy_Gap_ev5.685
PM7_Global_Hardness_ev2.8425
PM7_Global_Softness_ev0.3518029903254178
PM7_Chemical_Potential_ev-4.4205
PM7_Electronigativity_ev4.4205
PM7_Back_Donation_Energy_ev-0.710625
PM7_Electrophilicity_ev3.437259498680739
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[6-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxyhexoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC=CCC)CC
Canonical_SMILESCC/C=CCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC/C=CCC
InChI1/C36H78N6O6P2/c1-3-5-7-9-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-12-16-34-48-50(44,46-32-14-10-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h5-8H,3-4,9-40H2,1-2H3/p+6/fC36H84N6O6P2/h37-42H/q+6
InChI_3D1S/C36H78N6O6P2/c1-3-5-7-9-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-12-16-34-48-50(44,46-32-14-10-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h5-8H,3-4,9-40H2,1-2H3/p+6/b7-5-,8-6-/t49-,50+
AuxInfo1/1/N:5,6,7,8,1,2,3,4,9,10,13,14,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;s13;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s11;s12;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;s1;s2;s3;s4;s5;s5;s5;s6;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;s40;s37;s38;s39;s40;s41;s42;/rC:;-2.2942,-14.0263,0;-.5,-.866,0;-3.2942,-14.0263,0;-1,1.7321,0;-1.2942,-15.7583,0;-.5,.866,0;-1.7942,-14.8923,0;0,-1.7321,0;-3.7942,-13.1603,0;.5,-2.5981,0;-4.2942,-12.2942,0;-1.4641,-7.1962,0;-2.3301,-7.6962,0;-.5981,-6.6962,0;-3.1962,-8.1962,0;3.5981,-1.9641,0;6.3301,-2.6962,0;-7.3923,-12.9282,0;-10.1244,-12.1961,0;3.0981,-1.0981,0;7.1962,-2.1962,0;-6.8923,-13.7942,0;-10.9904,-12.6961,0;4.0981,-2.8301,0;5.4641,-3.1962,0;-7.8923,-12.0622,0;-9.2583,-11.6961,0;3.732,-4.1962,0;-7.5263,-10.6961,0;1,-3.4641,0;-4.7942,-11.4282,0;.2679,-6.1962,0;-4.0622,-8.6962,0;2.866,-4.6962,0;-6.6603,-10.1961,0;2.5981,-.2321,0;8.0622,-1.6962,0;-6.3923,-14.6603,0;-11.8564,-13.1961,0;4.5981,-3.6962,0;-8.3923,-11.1961,0;2.5,-6.0622,0;-6.2942,-8.8301,0;1.5,-4.3301,0;-5.2942,-10.5622,0;1.134,-5.6962,0;-4.9282,-9.1962,0;2,-5.1962,0;-5.7942,-9.6961,0;.5,0,0;-2.0442,-13.5933,0;-1,-.866,0;-3.5442,-14.4593,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.8612,-15.5083,0;-1.7272,-16.0083,0;-1.0442,-16.1913,0;-.067,1.116,0;-.933,.616,0;-2.2272,-15.1423,0;-1.3612,-14.6423,0;.433,-1.4821,0;-.433,-1.9821,0;-4.2272,-13.4103,0;-3.3612,-12.9103,0;.933,-2.3481,0;.067,-2.8481,0;-4.7272,-12.5442,0;-3.8612,-12.0442,0;-1.7141,-6.7631,0;-1.2141,-7.6292,0;-2.0801,-8.1292,0;-2.5801,-7.2631,0;-.8481,-6.2631,0;-.3481,-7.1292,0;-2.9462,-8.6292,0;-3.4462,-7.7631,0;3.1651,-2.2141,0;4.0311,-1.7141,0;6.5801,-3.1292,0;6.0801,-2.2631,0;-7.8253,-13.1782,0;-6.9593,-12.6782,0;-10.3744,-11.7631,0;-9.8744,-12.6292,0;3.5311,-.8481,0;2.6651,-1.3481,0;7.4462,-2.6292,0;6.9462,-1.7631,0;-6.4593,-13.5442,0;-7.3253,-14.0442,0;-10.7404,-13.1292,0;-11.2404,-12.2631,0;3.6651,-3.0801,0;4.5311,-2.5801,0;5.2141,-2.7631,0;5.7141,-3.6292,0;-8.3253,-12.3122,0;-7.4593,-11.8122,0;-9.5083,-11.2631,0;-9.0083,-12.1292,0;3.4821,-3.7631,0;3.982,-4.6292,0;-7.2763,-11.1292,0;-7.7763,-10.2631,0;1.433,-3.2141,0;.567,-3.7141,0;-5.2272,-11.6782,0;-4.3612,-11.1782,0;.0179,-5.7631,0;.5179,-6.6292,0;-3.8122,-9.1292,0;-4.3122,-8.2631,0;3.116,-5.1292,0;2.616,-4.2631,0;-6.9103,-9.7631,0;-6.4103,-10.6292,0;3.0311,.0179,0;2.1651,-.4821,0;8.3122,-2.1292,0;7.8122,-1.2631,0;-5.9593,-14.4103,0;-6.8253,-14.9103,0;-11.6064,-13.6292,0;-12.1064,-12.7631,0;2.3481,.201,0;8.4952,-1.4462,0;-6.1423,-15.0933,0;-12.2894,-13.4461,0;4.8481,-4.1292,0;-8.6423,-10.7631,0;
DuplicatesCHEMBL5193182_m2_s0_p7;CHEMBL5222251_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p7.sdf