CompChem-Database: details for selected entry

CHEMBL5193193_m2_s0_p7 (2535669)

FormulaC40H96N14O6P2
MW931.24
InChIKeyKTHNNDXPLBTJSF-HOHPTHRCNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms158
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds157
Rotat_Bonds49
Unbranched_Chain10
Chiral_Centers0
ONatoms20
HB_Donor10
HB_Acceptor2
OpenEye_HB_Donors22
OpenEye_HB_Acceptors2
Lipinski_HB_Donors14
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP2.47
logP7.8232
PSA355.84
MR264.618
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol863.39866
PM7_Total_Energy_ev-10889.55708
PM7_Electronic_Energy_ev-131483.09221
PM7_Dipole_Debye11.68793
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.904
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang1068.97
PM7_COSMO_Volue_cubic_ang1241.75
PM7_Electron_Affinity_ev-0.052
PM7_Ionization_Energy_ev-7.425
PM7_Energy_Gap_ev7.425
PM7_Global_Hardness_ev3.7125
PM7_Global_Softness_ev0.26936026936026936
PM7_Chemical_Potential_ev-4.437
PM7_Electronigativity_ev4.437
PM7_Back_Donation_Energy_ev-0.928125
PM7_Electrophilicity_ev2.6514436363636364
OPENEYE_Namebis[3-[[amino(azaniumylidene)methyl]amino]propyl]-[2-[8-[2-[bis[3-[[amino(azaniumylidene)methyl]amino]propyl]ammonio]ethyl-hexoxy-phosphoryl]oxyoctoxy-hexoxy-phosphoryl]ethyl]ammonium
SMILESC(=[NH2+])(N)NCCC[NH+](CCCNC(=[NH2+])N)CCP(=O)(OCCCCCC)OCCCCCCCCOP(=O)(CC[NH+](CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCCCCCC
Canonical_SMILESCCCCCCO[P@](=O)(CC[NH+](CCCNC(=[NH2])N)CCCNC(=[NH2])N)OCCCCCCCCO[P@](=O)(CC[NH+](CCCNC(=[NH2])N)CCCNC(=[NH2])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)/p+6/fC40H96N14O6P2/h49-54H,41-48H2/q+6
InChI_3D1S/C40H94N14O6P2/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/h49-52H,3-36,41-48H2,1-2H3/p+2/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:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNN+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d1;d2;d3;d4;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;s41;s42;s43;s44;s53;s54;/rC:;-5.366,-3.634,0;8.366,10.366,0;12,5,0;2.5,3.866,0;4.5,12.866,0;1.5,3.866,0;4.5,11.866,0;.5,3.866,0;4.5,10.866,0;-1.5,5.866,0;-.5,5.866,0;-.5,3.866,0;4.5,9.866,0;-2.5,5.866,0;.5,5.866,0;-1.5,3.866,0;4.5,8.866,0;-3.5,5.866,0;1.5,5.866,0;-2.5,.866,0;-4.5,-1.134,0;7.5,7.866,0;9.5,5.866,0;-1.5,.866,0;-4.5,-2.134,0;7.5,8.866,0;10.5,5.866,0;-3.5,.866,0;-4.5,-.134,0;7.5,6.866,0;8.5,5.866,0;-4.5,1.866,0;6.5,5.866,0;-2.5,3.866,0;4.5,7.866,0;-4.5,5.866,0;2.5,5.866,0;-4.5,2.866,0;5.5,5.866,0;1,0,0;-6.2321,-3.134,0;9.232,9.866,0;11.5,4.134,0;-.5,-.866,0;-5.366,-4.634,0;8.366,11.366,0;13,5,0;-.5,.866,0;-4.5,-3.134,0;7.5,9.866,0;11.5,5.866,0;-4.5,.866,0;7.5,5.866,0;-5.5,3.866,0;4.5,4.866,0;-3.5,3.866,0;4.5,6.866,0;-4.5,4.866,0;3.5,5.866,0;-4.5,3.866,0;4.5,5.866,0;2.5,4.366,0;2.5,3.366,0;3,3.866,0;4,12.866,0;5,12.866,0;4.5,13.366,0;1.5,3.366,0;1.5,4.366,0;5,11.866,0;4,11.866,0;.5,3.366,0;.5,4.366,0;5,10.866,0;4,10.866,0;-1.5,5.366,0;-1.5,6.366,0;-.5,6.366,0;-.5,5.366,0;-.5,3.366,0;-.5,4.366,0;5,9.866,0;4,9.866,0;-2.5,5.366,0;-2.5,6.366,0;.5,6.366,0;.5,5.366,0;-1.5,3.366,0;-1.5,4.366,0;5,8.866,0;4,8.866,0;-3.5,5.366,0;-3.5,6.366,0;1.5,6.366,0;1.5,5.366,0;-2.5,1.366,0;-2.5,.366,0;-4,-1.134,0;-5,-1.134,0;8,7.866,0;7,7.866,0;9.5,6.366,0;9.5,5.366,0;-1.5,.366,0;-1.5,1.366,0;-5,-2.134,0;-4,-2.134,0;8,8.866,0;7,8.866,0;10.5,5.366,0;10.5,6.366,0;-3.5,.366,0;-3.5,1.366,0;-4,-.134,0;-5,-.134,0;8,6.866,0;7,6.866,0;8.5,5.366,0;8.5,6.366,0;-4,1.866,0;-5,1.866,0;6.5,6.366,0;6.5,5.366,0;-2.5,3.366,0;-2.5,4.366,0;5,7.866,0;4,7.866,0;-5,5.866,0;-4.5,6.366,0;2.5,6.366,0;2.5,5.366,0;-5,2.866,0;-4,2.866,0;5.5,5.366,0;5.5,6.366,0;1.25,.433,0;-6.2321,-2.634,0;9.232,9.366,0;11,4.134,0;-.25,-1.299,0;-1,-.866,0;-5.799,-4.884,0;-4.933,-4.884,0;8.799,11.616,0;7.933,11.616,0;13.25,5.433,0;13.25,4.567,0;-.25,1.299,0;-4.067,-3.384,0;7.067,10.116,0;11.75,6.299,0;1.25,-.433,0;-6.6651,-3.384,0;9.6651,10.116,0;11.75,3.701,0;-5,.866,0;7.5,5.366,0;
DuplicatesCHEMBL5193193_m2_s0_p7;CHEMBL5222277_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193193_m2_s0_p7.sdf