CompChem-Database: details for selected entry

CHEMBL5198205_m2_s0_p7 (2541127)

FormulaC39H90N6O6P2
MW801.12
InChIKeyLPAHROLFVSYVNK-BDDBYXDCNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds42
Unbranched_Chain11
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP6.24
logP1.9603
PSA210.12
MR234.474
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol998.51653
PM7_Total_Energy_ev-9187.9346
PM7_Electronic_Energy_ev-119959.27977
PM7_Dipole_Debye57.38231
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.936
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang862.34
PM7_COSMO_Volue_cubic_ang1112.65
PM7_Electron_Affinity_ev0.211
PM7_Ionization_Energy_ev-5.621
PM7_Energy_Gap_ev5.621
PM7_Global_Hardness_ev2.8105
PM7_Global_Softness_ev0.3558085749866572
PM7_Chemical_Potential_ev-4.4225
PM7_Electronigativity_ev4.4225
PM7_Back_Donation_Energy_ev-0.702625
PM7_Electrophilicity_ev3.479542118840064
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[3-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-dec-4-enoxy]phosphoryl]oxypropoxy-[(~{Z})-dec-4-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC=CCCCCC)CCCCC
Canonical_SMILESCCCCC/C=CCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC/C=CCCCCC
InChI1/C39H84N6O6P2/c1-3-5-7-9-11-13-15-17-34-48-52(46,38-32-44(28-19-24-40)29-20-25-41)50-36-23-37-51-53(47,39-33-45(30-21-26-42)31-22-27-43)49-35-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-43H2,1-2H3/p+6/fC39H90N6O6P2/h40-45H/q+6
InChI_3D1S/C39H84N6O6P2/c1-3-5-7-9-11-13-15-17-34-48-52(46,38-32-44(28-19-24-40)29-20-25-41)50-36-23-37-51-53(47,39-33-45(30-21-26-42)31-22-27-43)49-35-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-43H2,1-2H3/p+6/b13-11-,14-12-/t52-,53-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,13,14,7,8,1,2,3,4,9,10,15,16,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(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)(50,51)(52,53)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;;;;;s19;s20;s21;s22;s19;s20;s21;s22;;;s15;s16;s23;s23;s32;s33;s24;s25;s26;s27;s28s29s32;s30s31s33;;;s34;s35;s36;s37;s38d46s48s50;s39d47s49s51;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;s41;s41;s42;s42;s43;s43;s40;s41;s42;s43;s44;s45;/rC:;10.6962,-6.5263,0;-.5,-.866,0;9.6962,-6.5263,0;-2.5,4.3301,0;13.1962,-10.8564,0;-.5,.866,0;11.1962,-7.3923,0;0,-1.7321,0;9.1962,-5.6603,0;-2,3.4641,0;12.6962,-9.9904,0;-1,1.7321,0;11.6962,-8.2583,0;.5,-2.5981,0;8.6962,-4.7942,0;-1.5,2.5981,0;12.1962,-9.1244,0;-1.5981,-4.9641,0;-2.3301,-7.6962,0;7.4282,1.4019,0;4.6962,2.134,0;4.5981,-3.6962,0;-2.0981,-4.0981,0;-3.1962,-8.1962,0;8.2942,1.9019,0;4.1962,3,0;-1.0981,-5.8301,0;-1.4641,-7.1962,0;6.5622,.9019,0;5.1962,1.2679,0;.2679,-6.1962,0;6.1962,-.4641,0;1,-3.4641,0;8.1962,-3.9282,0;3.732,-4.1962,0;5.4641,-3.1962,0;1.134,-5.6962,0;6.6962,-1.3301,0;-2.5981,-3.2321,0;-4.0622,-8.6962,0;9.1603,2.4019,0;3.6962,3.866,0;-.5981,-6.6962,0;5.6962,.4019,0;2.5,-6.0622,0;8.0622,-1.6962,0;1.5,-4.3301,0;7.6962,-3.0622,0;2.866,-4.6962,0;6.3301,-2.6962,0;2,-5.1962,0;7.1962,-2.1962,0;.5,0,0;10.9462,-6.0933,0;-1,-.866,0;9.4462,-6.9593,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;12.7631,-11.1064,0;13.6292,-10.6064,0;13.4462,-11.2894,0;-.933,.616,0;-.067,1.116,0;10.7631,-7.6423,0;11.6292,-7.1423,0;.433,-1.4821,0;-.433,-1.9821,0;9.6292,-5.4103,0;8.7631,-5.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;13.1292,-9.7404,0;12.2631,-10.2404,0;-1.433,1.4821,0;-.567,1.9821,0;11.2631,-8.5083,0;12.1292,-8.0083,0;.067,-2.8481,0;.933,-2.3481,0;9.1292,-4.5442,0;8.2631,-5.0442,0;-1.067,2.8481,0;-1.933,2.3481,0;12.6292,-8.8744,0;11.7631,-9.3744,0;-2.0311,-5.2141,0;-1.1651,-4.7141,0;-2.0801,-8.1292,0;-2.5801,-7.2631,0;7.1782,1.8349,0;7.6782,.9689,0;5.1292,2.384,0;4.2631,1.884,0;4.8481,-4.1292,0;4.3481,-3.2631,0;-1.6651,-3.8481,0;-2.5311,-4.3481,0;-2.9462,-8.6292,0;-3.4462,-7.7631,0;8.0442,2.3349,0;8.5442,1.4689,0;3.7631,2.75,0;4.6292,3.25,0;-1.5311,-6.0801,0;-.6651,-5.5801,0;-1.2141,-7.6292,0;-1.7141,-6.7631,0;6.3122,1.3349,0;6.8122,.4689,0;5.6292,1.5179,0;4.7631,1.0179,0;.0179,-5.7631,0;.5179,-6.6292,0;6.6292,-.2141,0;5.7631,-.7141,0;.567,-3.7141,0;1.433,-3.2141,0;8.6292,-3.6782,0;7.7631,-4.1782,0;3.482,-3.7631,0;3.982,-4.6292,0;5.7141,-3.6292,0;5.2141,-2.7631,0;1.384,-6.1292,0;.884,-5.2631,0;6.2631,-1.5801,0;7.1292,-1.0801,0;-2.1651,-2.9821,0;-3.0311,-3.4821,0;-3.8122,-9.1292,0;-4.3122,-8.2631,0;8.9103,2.8349,0;9.4103,1.9689,0;3.2631,3.616,0;4.1292,4.116,0;-2.8481,-2.799,0;-4.4952,-8.9462,0;9.5933,2.6519,0;3.4462,4.299,0;-.3481,-7.1292,0;5.2631,.1519,0;
DuplicatesCHEMBL5198205_m2_s0_p7;CHEMBL5222440_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p7.sdf