CompChem-Database: details for selected entry

CHEMBL5199859_m2_s0_p0 (2542855)

FormulaC35H74F6N14O6P2
MW963.01
InChIKeyRCJJZMDVLDLGKR-IWGXXLCKNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds136
Rotat_Bonds44
Unbranched_Chain9
Chiral_Centers0
ONatoms20
HB_Donor8
HB_Acceptor2
OpenEye_HB_Donors16
OpenEye_HB_Acceptors8
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP0.68
logP8.9349
PSA344.76
MR234.599
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-597.23561
PM7_Total_Energy_ev-12824.69327
PM7_Electronic_Energy_ev-158023.2912
PM7_Dipole_Debye6.22464
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.094
PM7_LUMO_Energy_ev-0.223
PM7_COSMO_Area_square_ang839.37
PM7_COSMO_Volue_cubic_ang1186.95
PM7_Electron_Affinity_ev0.223
PM7_Ionization_Energy_ev9.094
PM7_Energy_Gap_ev8.871
PM7_Global_Hardness_ev4.4355
PM7_Global_Softness_ev0.2254537256228159
PM7_Chemical_Potential_ev-4.6585
PM7_Electronigativity_ev4.6585
PM7_Back_Donation_Energy_ev-1.108875
PM7_Electrophilicity_ev2.4463557941607483
OPENEYE_Name1-[3-[2-[7-[2-[bis(3-guanidinopropyl)amino]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl-(3-guanidinopropyl)amino]propyl]guanidine
SMILESC(=N)(N)NCCCN(CCCNC(=N)N)CCP(=O)(OCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCC(F)(F)F)OCCCC(F)(F)F
Canonical_SMILESNC(=N)NCCCN(CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@@](=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCC(F)(F)F)CCCNC(=N)N
InChI1/C35H74F6N14O6P2/c36-34(37,38)12-6-26-60-62(56,28-22-54(18-8-14-50-30(42)43)19-9-15-51-31(44)45)58-24-4-2-1-3-5-25-59-63(57,61-27-7-13-35(39,40)41)29-23-55(20-10-16-52-32(46)47)21-11-17-53-33(48)49/h1-29H2,(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)(H4,48,49,53)/f/h42,44,46,48,50-53H,43,45,47,49H2
InChI_3D1S/C35H74F6N14O6P2/c36-34(37,38)12-6-26-60-62(56,28-22-54(18-8-14-50-30(42)43)19-9-15-51-31(44)45)58-24-4-2-1-3-5-25-59-63(57,61-27-7-13-35(39,40)41)29-23-55(20-10-16-52-32(46)47)21-11-17-53-33(48)49/h1-29H2,(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)(H4,48,49,53)/t62-,63+
AuxInfo1/1/N:5,6,7,8,9,10,11,14,15,16,17,12,13,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,2,3,4,34,35,56,57,58,59,60,61,36,40,37,41,38,42,39,43,44,45,46,47,48,49,50,51,52,53,54,55,62,63/E:(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)(62,63)/gE:(1,2,3,4)/F:m/E:(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)(42,44,46,48)(43,45,47,49)(50,51,52,53)(54,55)(56,57)(58,59)(60,61)(62,63)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;;;s10;s11;;;;;s14;s15;s16;s17;s14;s15;s16;s17;;;s8;s9;s10;s11;s26;s27;s12;s13;w1;w2;w3;w4;s1;s2;s3;s4;s1s18;s2s19;s3s20;s4s21;s22s23s26;s24s25s27;;;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s32d50s52s54;s33d51s53s55;s5;s5;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;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;/rC:;-1.5,7.7942,0;9,-1.3398,0;10.5,-9.134,0;4.5,-.6699,0;4.5,.3301,0;4.5,-1.6699,0;4.5,1.3301,0;4.5,-2.6699,0;7.5,4.3301,0;1.5,-5.6699,0;8.5,4.3301,0;.5,-5.6699,0;.5,2.5981,0;.5,6.0622,0;8.5,-3.9378,0;8.5,-7.4019,0;0,1.7321,0;0,6.9282,0;9,-3.0718,0;9,-8.268,0;1,3.4641,0;1,5.1962,0;8,-4.8039,0;8,-6.5359,0;2.5,4.3301,0;6.5,-5.6699,0;4.5,2.3301,0;4.5,-3.6699,0;6.5,4.3301,0;2.5,-5.6699,0;3.5,4.3301,0;5.5,-5.6699,0;9.5,4.3301,0;-.5,-5.6699,0;1,0,0;-2,6.9282,0;8,-1.3397,0;11,-8.268,0;-.5,-.866,0;-2,8.6603,0;9.5,-.4737,0;11,-10,0;-.5,.866,0;-.5,7.7942,0;9.5,-2.2058,0;9.5,-9.134,0;1.5,4.3301,0;7.5,-5.6699,0;4.5,5.3301,0;4.5,-6.6699,0;4.5,3.3301,0;4.5,-4.6699,0;5.5,4.3301,0;3.5,-5.6699,0;9.5,5.3301,0;9.5,3.3301,0;10.5,4.3301,0;-.5,-6.6699,0;-.5,-4.6699,0;-1.5,-5.6699,0;4.5,4.3301,0;4.5,-5.6699,0;5,-.6699,0;4,-.6699,0;4,.3301,0;5,.3301,0;5,-1.6699,0;4,-1.6699,0;4,1.3301,0;5,1.3301,0;5,-2.6699,0;4,-2.6699,0;7.5,3.8301,0;7.5,4.8301,0;1.5,-5.1699,0;1.5,-6.1699,0;8.5,4.8301,0;8.5,3.8301,0;.5,-6.1699,0;.5,-5.1699,0;.067,2.8481,0;.933,2.3481,0;.933,6.3122,0;.067,5.8122,0;8.933,-4.1878,0;8.067,-3.6878,0;8.067,-7.6519,0;8.933,-7.1519,0;.433,1.4821,0;-.433,1.9821,0;-.433,6.6782,0;.433,7.1782,0;8.567,-2.8218,0;9.433,-3.3218,0;9.433,-8.018,0;8.567,-8.518,0;.567,3.7141,0;1.433,3.2141,0;1.433,5.4462,0;.567,4.9462,0;8.433,-5.0539,0;7.567,-4.5539,0;7.567,-6.7859,0;8.433,-6.2859,0;2.5,3.8301,0;2.5,4.8301,0;6.5,-5.1699,0;6.5,-6.1699,0;4,2.3301,0;5,2.3301,0;5,-3.6699,0;4,-3.6699,0;6.5,3.8301,0;6.5,4.8301,0;2.5,-5.1699,0;2.5,-6.1699,0;3.5,4.8301,0;3.5,3.8301,0;5.5,-6.1699,0;5.5,-5.1699,0;1.25,.433,0;-1.75,6.4952,0;7.75,-1.7728,0;10.75,-7.8349,0;-.25,-1.299,0;-1,-.866,0;-2.5,8.6603,0;-1.75,9.0933,0;9.25,-.0407,0;10,-.4737,0;11.5,-10,0;10.75,-10.433,0;-1,.866,0;-.25,8.2272,0;10,-2.2058,0;9.25,-9.567,0;
DuplicatesCHEMBL5199859_m2_s0_p0;CHEMBL5222582_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p0.sdf