CompChem-Database: details for selected entry

CHEMBL5193193_m2_s0_p0 (2535668)

FormulaC40H90N14O6P2
MW925.19
InChIKeyKTHNNDXPLBTJSF-REBYKNKRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds151
Rotat_Bonds49
Unbranched_Chain10
Chiral_Centers0
ONatoms20
HB_Donor8
HB_Acceptor2
OpenEye_HB_Donors16
OpenEye_HB_Acceptors8
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP2.47
logP9.8006
PSA344.76
MR258.252
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-339.52107
PM7_Total_Energy_ev-10860.71862
PM7_Electronic_Energy_ev-153998.91764
PM7_Dipole_Debye5.63821
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.926
PM7_LUMO_Energy_ev0.052
PM7_COSMO_Area_square_ang888.6
PM7_COSMO_Volue_cubic_ang1259.54
PM7_Electron_Affinity_ev-0.052
PM7_Ionization_Energy_ev8.926
PM7_Energy_Gap_ev8.978
PM7_Global_Hardness_ev4.489
PM7_Global_Softness_ev0.2227667631989307
PM7_Chemical_Potential_ev-4.437
PM7_Electronigativity_ev4.437
PM7_Back_Donation_Energy_ev-1.12225
PM7_Electrophilicity_ev2.192801180663845
OPENEYE_Name1-[3-[2-[8-[2-[bis(3-guanidinopropyl)amino]ethyl-hexoxy-phosphoryl]oxyoctoxy-hexoxy-phosphoryl]ethyl-(3-guanidinopropyl)amino]propyl]guanidine
SMILESC(=N)(N)NCCCN(CCCNC(=N)N)CCP(=O)(OCCCCCC)OCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCC
Canonical_SMILESCCCCCCO[P@](=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCCCCO[P@](=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCC
InChI1/C40H90N14O6P2/c1-3-5-7-13-31-57-61(55,35-29-53(25-17-21-49-37(41)42)26-18-22-50-38(43)44)59-33-15-11-9-10-12-16-34-60-62(56,58-32-14-8-6-4-2)36-30-54(27-19-23-51-39(45)46)28-20-24-52-40(47)48/h3-36H2,1-2H3,(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/f/h41,43,45,47,49-52H,42,44,46,48H2
InChI_3D1S/C40H90N14O6P2/c1-3-5-7-13-31-57-61(55,35-29-53(25-17-21-49-37(41)42)26-18-22-50-38(43)44)59-33-15-11-9-10-12-16-34-60-62(56,58-32-14-8-6-4-2)36-30-54(27-19-23-51-39(45)46)28-20-24-52-40(47)48/h3-36H2,1-2H3,(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t61-,62+
AuxInfo1/1/N:5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,3,4,41,45,42,46,43,47,44,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62/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)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)/gE:(1,2,3,4)/F:m/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)(41,43,45,47)(42,44,46,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;s9;s10;s11;s12;s13;s14;s15;s16;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s17;s18;s19;s20;s33;s34;w1;w2;w3;w4;s1;s2;s3;s4;s1s25;s2s26;s3s27;s4s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d55s57s59;s40d56s58s60;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;s42;s43;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;/rC:;-1.5,7.7942,0;20,8.6602,0;21.5,.866,0;4.5,-2.6699,0;15.5,11.3301,0;4.5,-1.6699,0;15.5,10.3301,0;4.5,-.6699,0;15.5,9.3301,0;9.5,4.3301,0;10.5,4.3301,0;4.5,.3301,0;15.5,8.3301,0;8.5,4.3301,0;11.5,4.3301,0;4.5,1.3301,0;15.5,7.3301,0;7.5,4.3301,0;12.5,4.3301,0;.5,2.5981,0;.5,6.0622,0;19.5,6.0622,0;19.5,2.5981,0;0,1.7321,0;0,6.9282,0;20,6.9282,0;20,1.732,0;1,3.4641,0;1,5.1962,0;19,5.1961,0;19,3.4641,0;2.5,4.3301,0;17.5,4.3301,0;4.5,2.3301,0;15.5,6.3301,0;6.5,4.3301,0;13.5,4.3301,0;3.5,4.3301,0;16.5,4.3301,0;1,0,0;-2,6.9282,0;19,8.6602,0;22,1.732,0;-.5,-.866,0;-2,8.6603,0;20.5,9.5263,0;22,0,0;-.5,.866,0;-.5,7.7942,0;20.5,7.7942,0;20.5,.866,0;1.5,4.3301,0;18.5,4.3301,0;4.5,5.3301,0;15.5,3.3301,0;4.5,3.3301,0;15.5,5.3301,0;5.5,4.3301,0;14.5,4.3301,0;4.5,4.3301,0;15.5,4.3301,0;5,-2.6699,0;4,-2.6699,0;4.5,-3.1699,0;15,11.3301,0;16,11.3301,0;15.5,11.8301,0;4,-1.6699,0;5,-1.6699,0;16,10.3301,0;15,10.3301,0;4,-.6699,0;5,-.6699,0;16,9.3301,0;15,9.3301,0;9.5,3.8301,0;9.5,4.8301,0;10.5,4.8301,0;10.5,3.8301,0;4,.3301,0;5,.3301,0;16,8.3301,0;15,8.3301,0;8.5,3.8301,0;8.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;4,1.3301,0;5,1.3301,0;16,7.3301,0;15,7.3301,0;7.5,3.8301,0;7.5,4.8301,0;12.5,4.8301,0;12.5,3.8301,0;.067,2.8481,0;.933,2.3481,0;.933,6.3122,0;.067,5.8122,0;19.933,5.8122,0;19.067,6.3122,0;19.067,2.3481,0;19.933,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.433,6.6782,0;.433,7.1782,0;19.567,7.1782,0;20.433,6.6782,0;20.433,1.982,0;19.567,1.482,0;.567,3.7141,0;1.433,3.2141,0;1.433,5.4462,0;.567,4.9462,0;19.433,4.9461,0;18.567,5.4461,0;18.567,3.2141,0;19.433,3.7141,0;2.5,3.8301,0;2.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;4,2.3301,0;5,2.3301,0;16,6.3301,0;15,6.3301,0;6.5,3.8301,0;6.5,4.8301,0;13.5,4.8301,0;13.5,3.8301,0;3.5,4.8301,0;3.5,3.8301,0;16.5,3.8301,0;16.5,4.8301,0;1.25,.433,0;-1.75,6.4952,0;18.75,8.2272,0;21.75,2.1651,0;-.25,-1.299,0;-1,-.866,0;-2.5,8.6603,0;-1.75,9.0933,0;20.25,9.9593,0;21,9.5263,0;21.75,-.433,0;22.5,0,0;-1,.866,0;-.25,8.2272,0;21,7.7942,0;20.25,.433,0;
DuplicatesCHEMBL5193193_m2_s0_p0;CHEMBL5222277_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p0.sdf