CompChem-Database: details for selected entry

CHEMBL5185936_m2_s0_p0 (2527760)

FormulaC43H92N14O6P2
MW963.24
InChIKeyUSWHDGYQGRBRHY-SVKJRPMSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds156
Rotat_Bonds50
Unbranched_Chain10
Chiral_Centers0
ONatoms20
HB_Donor8
HB_Acceptor2
OpenEye_HB_Donors16
OpenEye_HB_Acceptors8
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.83
logP10.5229
PSA344.76
MR271.725
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-309.49943
PM7_Total_Energy_ev-11254.66602
PM7_Electronic_Energy_ev-178506.07719
PM7_Dipole_Debye10.71752
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.529
PM7_LUMO_Energy_ev-0.711
PM7_COSMO_Area_square_ang776.33
PM7_COSMO_Volue_cubic_ang1340.84
PM7_Electron_Affinity_ev0.711
PM7_Ionization_Energy_ev8.529
PM7_Energy_Gap_ev7.818
PM7_Global_Hardness_ev3.909
PM7_Global_Softness_ev0.2558199027884369
PM7_Chemical_Potential_ev-4.62
PM7_Electronigativity_ev4.62
PM7_Back_Donation_Energy_ev-0.97725
PM7_Electrophilicity_ev2.730161166538757
OPENEYE_Name1-[3-[2-[5-[2-[bis(3-guanidinopropyl)amino]ethyl-[(~{Z})-non-3-enoxy]phosphoryl]oxypentoxy-[(~{Z})-non-3-enoxy]phosphoryl]ethyl-(3-guanidinopropyl)amino]propyl]guanidine
SMILESC(=CCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCC=CCCCCC)CCCCC
Canonical_SMILESCCCCC/C=CCCO[P@](=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCO[P@](=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCC/C=CCCCCC
InChI1/C43H92N14O6P2/c1-3-5-7-9-11-13-16-34-60-64(58,38-32-56(28-20-24-52-40(44)45)29-21-25-53-41(46)47)62-36-18-15-19-37-63-65(59,61-35-17-14-12-10-8-6-4-2)39-33-57(30-22-26-54-42(48)49)31-23-27-55-43(50)51/h11-14H,3-10,15-39H2,1-2H3,(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/f/h44,46,48,50,52-55H,45,47,49,51H2
InChI_3D1S/C43H92N14O6P2/c1-3-5-7-9-11-13-16-34-60-64(58,38-32-56(28-20-24-52-40(44)45)29-21-25-53-41(46)47)62-36-18-15-19-37-63-65(59,61-35-17-14-12-10-8-6-4-2)39-33-57(30-22-26-54-42(48)49)31-23-27-55-43(50)51/h11-14H,3-10,15-39H2,1-2H3,(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/b13-11-,14-12-/t64-,65+
AuxInfo1/1/N:9,10,15,16,19,20,17,18,11,12,1,2,3,4,21,13,14,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,5,6,7,8,44,48,45,49,46,50,47,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)(44,45,46,47,48,49,50,51)(52,53,54,55)(56,57)(58,59)(60,61)(62,63)(64,65)/gE:(1,2,3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)(44,46,48,50)(45,47,49,51)(52,53,54,55)(56,57)(58,59)(60,61)(62,63)(64,65)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s15s17;s16s18;;s21;s21;;;;;s24;s25;s26;s27;s24;s25;s26;s27;;;s13;s14;s22;s23;s36;s37;w5;w6;w7;w8;s5;s6;s7;s8;s5s28;s6s29;s7s30;s8s31;s32s33s36;s34s35s37;;;s38;s39;s40;s41;s42d58s60s62;s43d59s61s63;s1;s2;s3;s4;s9;s9;s9;s10;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;s44;s45;s46;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s55;/rC:;11.4282,-3.7942,0;-.5,-.866,0;10.4282,-3.7942,0;-4.5622,-2.8301,0;-1.9641,-10.3301,0;14.4904,-1.8301,0;11.8923,5.6699,0;-2.5,4.3301,0;13.9282,-8.1244,0;-.5,.866,0;11.9282,-4.6603,0;0,-1.7321,0;9.9282,-2.9282,0;-2,3.4641,0;13.4282,-7.2583,0;-1,1.7321,0;12.4282,-5.5263,0;-1.5,2.5981,0;12.9282,-6.3923,0;4.9641,-2.3301,0;4.0981,-2.8301,0;5.8301,-1.8301,0;-2.8301,-4.8301,0;-1.0981,-7.8301,0;12.7583,.1699,0;11.0263,3.1699,0;-3.6962,-4.3301,0;-1.0981,-8.8301,0;13.6244,-.3301,0;11.0263,4.1699,0;-1.9641,-5.3301,0;-1.0981,-6.8301,0;11.8923,.6699,0;11.0263,2.1699,0;-.2321,-5.3301,0;10.1603,.6699,0;.5,-2.5981,0;9.4282,-2.0622,0;3.2321,-3.3301,0;6.6962,-1.3301,0;.634,-4.8301,0;9.2942,.1699,0;-3.6962,-2.3301,0;-1.9641,-11.3301,0;13.6244,-2.3301,0;12.7583,5.1699,0;-5.4282,-2.3301,0;-2.8301,-9.8301,0;15.3564,-2.3301,0;11.8923,6.6699,0;-4.5622,-3.8301,0;-1.0981,-9.8301,0;14.4904,-.8301,0;11.0263,5.1699,0;-1.0981,-5.8301,0;11.0263,1.1699,0;2,-5.1962,0;7.9282,.5359,0;1,-3.4641,0;8.9282,-1.1962,0;2.366,-3.8301,0;7.5622,-.8301,0;1.5,-4.3301,0;8.4282,-.3301,0;.5,0,0;11.6782,-3.3612,0;-1,-.866,0;10.1782,-4.2272,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;13.4952,-8.3744,0;14.3612,-7.8744,0;14.1782,-8.5574,0;-.933,.616,0;-.067,1.116,0;11.4952,-4.9103,0;12.3612,-4.4103,0;-.433,-1.9821,0;.433,-1.4821,0;10.3612,-2.6782,0;9.4952,-3.1782,0;-1.567,3.7141,0;-2.433,3.2141,0;13.8612,-7.0083,0;12.9952,-7.5083,0;-1.433,1.4821,0;-.567,1.9821,0;11.9952,-5.7763,0;12.8612,-5.2763,0;-1.067,2.8481,0;-1.933,2.3481,0;13.3612,-6.1423,0;12.4952,-6.6423,0;5.2141,-2.7631,0;4.7141,-1.8971,0;3.8481,-2.3971,0;4.3481,-3.2631,0;6.0801,-2.2631,0;5.5801,-1.3971,0;-3.0801,-5.2631,0;-2.5801,-4.3971,0;-.5981,-7.8301,0;-1.5981,-7.8301,0;13.0083,.6029,0;12.5083,-.2631,0;10.5263,3.1699,0;11.5263,3.1699,0;-3.4462,-3.8971,0;-3.9462,-4.7631,0;-1.5981,-8.8301,0;-.5981,-8.8301,0;13.3744,-.7631,0;13.8744,.1029,0;11.5263,4.1699,0;10.5263,4.1699,0;-2.2141,-5.7631,0;-1.7141,-4.8971,0;-.5981,-6.8301,0;-1.5981,-6.8301,0;12.1423,1.1029,0;11.6423,.2369,0;10.5263,2.1699,0;11.5263,2.1699,0;-.4821,-4.8971,0;.0179,-5.7631,0;10.4103,.2369,0;9.9103,1.1029,0;.067,-2.8481,0;.933,-2.3481,0;9.8612,-1.8122,0;8.9952,-2.3122,0;2.9821,-2.8971,0;3.4821,-3.7631,0;6.9462,-1.7631,0;6.4462,-.8971,0;.884,-5.2631,0;.384,-4.3971,0;9.0442,.6029,0;9.5442,-.2631,0;-3.2631,-2.5801,0;-1.5311,-11.5801,0;13.1913,-2.0801,0;12.7583,4.6699,0;-5.8612,-2.5801,0;-5.4282,-1.8301,0;-3.2631,-10.0801,0;-2.8301,-9.3301,0;15.3564,-2.8301,0;15.7894,-2.0801,0;12.3253,6.9199,0;11.4593,6.9199,0;-4.9952,-4.0801,0;-.6651,-10.0801,0;14.9234,-.5801,0;10.5933,5.4199,0;
DuplicatesCHEMBL5185936_m2_s0_p0;CHEMBL5221908_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p0.sdf