CompChem-Database: details for selected entry

CHEMBL5185936_m2_s0_p7 (2527761)

FormulaC43H98N14O6P2
MW969.29
InChIKeyUSWHDGYQGRBRHY-GKOXTFBMNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms163
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds162
Rotat_Bonds50
Unbranched_Chain10
Chiral_Centers0
ONatoms20
HB_Donor10
HB_Acceptor2
OpenEye_HB_Donors22
OpenEye_HB_Acceptors2
Lipinski_HB_Donors14
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.83
logP8.5455
PSA355.84
MR278.091
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol936.10036
PM7_Total_Energy_ev-11281.93711
PM7_Electronic_Energy_ev-155974.16097
PM7_Dipole_Debye29.79424
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.274
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang985.14
PM7_COSMO_Volue_cubic_ang1323.72
PM7_Electron_Affinity_ev0.711
PM7_Ionization_Energy_ev-6.307
PM7_Energy_Gap_ev6.307
PM7_Global_Hardness_ev3.1535
PM7_Global_Softness_ev0.31710797526557793
PM7_Chemical_Potential_ev-4.62
PM7_Electronigativity_ev4.62
PM7_Back_Donation_Energy_ev-0.788375
PM7_Electrophilicity_ev3.384239733629301
OPENEYE_Namebis[3-[[amino(azaniumylidene)methyl]amino]propyl]-[2-[5-[2-[bis[3-[[amino(azaniumylidene)methyl]amino]propyl]ammonio]ethyl-[(~{Z})-non-3-enoxy]phosphoryl]oxypentoxy-[(~{Z})-non-3-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCOP(=O)(CC[NH+](CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCCCCCOP(=O)(CC[NH+](CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCCC=CCCCCC)CCCCC
Canonical_SMILESCCCCC/C=CCCO[P@](=O)(CC[NH+](CCCNC(=[NH2])N)CCCNC(=[NH2])N)OCCCCCO[P@](=O)(CC[NH+](CCCNC(=[NH2])N)CCCNC(=[NH2])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)/p+6/fC43H98N14O6P2/h52-57H,44-51H2/q+6
InChI_3D1S/C43H96N14O6P2/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/h11-14,52-55H,3-10,15-39,44-51H2,1-2H3/p+2/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:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNN+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d5;d6;d7;d8;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;s44;s45;s46;s47;s56;s57;/rC:;9.9282,-4.6603,0;-.5,-.866,0;10.4282,-3.7942,0;-4.0981,-2.366,0;-5.4282,-7.3301,0;11.2583,3.768,0;3.9282,5.7321,0;-2.5,4.3301,0;12.4282,-8.9904,0;-.5,.866,0;10.4282,-5.5263,0;0,-1.7321,0;9.9282,-2.9282,0;-2,3.4641,0;11.9282,-8.1244,0;-1,1.7321,0;10.9282,-6.3923,0;-1.5,2.5981,0;11.4282,-7.2583,0;4.9641,-2.3301,0;4.0981,-2.8301,0;5.8301,-1.8301,0;-2.0981,-4.0981,0;-2.8301,-6.8301,0;8.6603,3.268,0;5.9282,4,0;-2.5981,-3.2321,0;-3.6962,-7.3301,0;9.5263,3.768,0;5.4282,4.866,0;-1.5981,-4.9641,0;-1.9641,-6.3301,0;7.7942,2.7679,0;6.4282,3.134,0;-.2321,-5.3301,0;7.4282,1.4019,0;.5,-2.5981,0;9.4282,-2.0622,0;3.2321,-3.3301,0;6.6962,-1.3301,0;.634,-4.8301,0;7.9282,.5359,0;-4.5981,-3.2321,0;-5.4282,-6.3301,0;11.2583,2.768,0;3.4282,4.866,0;-4.5981,-1.5,0;-6.2942,-7.8301,0;12.1244,4.268,0;3.4282,6.5981,0;-3.0981,-2.366,0;-4.5622,-7.8301,0;10.3923,4.268,0;4.9282,5.7321,0;-1.0981,-5.8301,0;6.9282,2.2679,0;2,-5.1962,0;9.2942,.1699,0;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;9.4282,-4.6603,0;-1,-.866,0;10.9282,-3.7942,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;12.8612,-8.7404,0;11.9952,-9.2404,0;12.6782,-9.4234,0;-.933,.616,0;-.067,1.116,0;10.8612,-5.2763,0;9.9952,-5.7763,0;-.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;11.4952,-8.3744,0;12.3612,-7.8744,0;-1.433,1.4821,0;-.567,1.9821,0;11.3612,-6.1423,0;10.4952,-6.6423,0;-1.067,2.8481,0;-1.933,2.3481,0;10.9952,-7.5083,0;11.8612,-7.0083,0;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;-2.5311,-4.3481,0;-1.6651,-3.8481,0;-2.5801,-7.2631,0;-3.0801,-6.3971,0;8.4103,3.701,0;8.9103,2.8349,0;6.3612,4.25,0;5.4952,3.75,0;-3.0311,-3.4821,0;-2.1651,-2.9821,0;-3.9462,-6.8971,0;-3.4462,-7.7631,0;9.7763,3.3349,0;9.2763,4.201,0;4.9952,4.616,0;5.8612,5.116,0;-2.0311,-5.2141,0;-1.1651,-4.7141,0;-1.7141,-6.7631,0;-2.2141,-5.8971,0;8.0442,2.3349,0;7.5442,3.201,0;6.8612,3.384,0;5.9952,2.884,0;-.4821,-4.8971,0;.0179,-5.7631,0;6.9952,1.1519,0;7.8612,1.6519,0;.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;7.4952,.2859,0;8.3612,.7859,0;-4.3481,-3.6651,0;-4.9952,-6.0801,0;11.6913,2.518,0;3.6782,4.433,0;-5.0981,-1.5,0;-4.3481,-1.067,0;-6.7272,-7.5801,0;-6.2942,-8.3301,0;12.5574,4.018,0;12.1244,4.768,0;3.6782,7.0311,0;2.9282,6.5981,0;-2.8481,-1.933,0;-4.5622,-8.3301,0;10.3923,4.768,0;5.1782,6.1651,0;-5.0981,-3.2321,0;-5.8612,-6.0801,0;10.8253,2.518,0;2.9282,4.866,0;-.8481,-6.2631,0;6.4952,2.0179,0;
DuplicatesCHEMBL5185936_m2_s0_p7;CHEMBL5221908_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185936_m2_s0_p7.sdf