CompChem-Database: details for selected entry

CHEMBL5199712_m2_s0_p7 (2542701)

FormulaC31H72F6N6O6P2
MW800.89
InChIKeyKUDNHJUQFCXCMW-RUEFKSGKNA-T
Entry_Date2023-10-01
Net_Charge6
Number_Atoms123
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds122
Rotat_Bonds36
Unbranched_Chain9
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP5.08
logP0.3723
PSA210.12
MR197.348
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol614.47836
PM7_Total_Energy_ev-10761.10077
PM7_Electronic_Energy_ev-114390.3509
PM7_Dipole_Debye26.008
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-19.659
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang765.78
PM7_COSMO_Volue_cubic_ang970.1
PM7_Electron_Affinity_ev0.488
PM7_Ionization_Energy_ev-8.363
PM7_Energy_Gap_ev8.363
PM7_Global_Hardness_ev4.1815
PM7_Global_Softness_ev0.23914863087408825
PM7_Chemical_Potential_ev-4.7465
PM7_Electronigativity_ev4.7465
PM7_Back_Donation_Energy_ev-1.045375
PM7_Electrophilicity_ev2.69392111084539
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[7-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]ammonium
SMILESC(CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F
Canonical_SMILES[NH3+]CCC[NH+](CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCC[NH3+]
InChI1/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2/p+6/fC31H72F6N6O6P2/h38-43H/q+6
InChI_3D1S/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2/p+6/t50-,51-/m1/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,44,45,46,47,48,49,32,33,34,35,36,37,38,39,40,41,42,43,50,51/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)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;;;;;s10;s11;s12;s13;s10;s11;s12;s13;;;s4;s5;s6;s7;s22;s23;s8;s9;s14;s15;s16;s17;s18s19s22;s20s21s23;;;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s28d38s40s42;s29d39s41s43;s1;s1;s2;s2;s3;s3;s4;s4;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;s32;s32;s33;s33;s34;s34;s35;s35;s32;s33;s34;s35;s36;s37;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;5,3,0;-5,3,0;5,4,0;-5,4,0;3,-3,0;5,-5,0;-3,-3,0;-5,-5,0;2,-3,0;5,-6,0;-2,-3,0;-5,-6,0;4,-3,0;5,-4,0;-4,-3,0;-5,-4,0;5,-2,0;-5,-2,0;3,0,0;-3,0,0;5,2,0;-5,2,0;5,-1,0;-5,-1,0;5,5,0;-5,5,0;1,-3,0;5,-7,0;-1,-3,0;-5,-7,0;5,-3,0;-5,-3,0;6,0,0;-6,0,0;4,0,0;-4,0,0;5,1,0;-5,1,0;6,5,0;4,5,0;5,6,0;-6,5,0;-4,5,0;-5,6,0;5,0,0;-5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,.5,0;-2,-.5,0;4.5,3,0;5.5,3,0;-4.5,3,0;-5.5,3,0;5.5,4,0;4.5,4,0;-5.5,4,0;-4.5,4,0;3,-2.5,0;3,-3.5,0;5.5,-5,0;4.5,-5,0;-3,-3.5,0;-3,-2.5,0;-5.5,-5,0;-4.5,-5,0;2,-3.5,0;2,-2.5,0;4.5,-6,0;5.5,-6,0;-2,-2.5,0;-2,-3.5,0;-4.5,-6,0;-5.5,-6,0;4,-2.5,0;4,-3.5,0;5.5,-4,0;4.5,-4,0;-4,-3.5,0;-4,-2.5,0;-5.5,-4,0;-4.5,-4,0;4.5,-2,0;5.5,-2,0;-4.5,-2,0;-5.5,-2,0;3,-.5,0;3,.5,0;-3,.5,0;-3,-.5,0;4.5,2,0;5.5,2,0;-4.5,2,0;-5.5,2,0;5.5,-1,0;4.5,-1,0;-5.5,-1,0;-4.5,-1,0;1,-3.5,0;1,-2.5,0;4.5,-7,0;5.5,-7,0;-1,-2.5,0;-1,-3.5,0;-4.5,-7,0;-5.5,-7,0;.5,-3,0;5,-7.5,0;-.5,-3,0;-5,-7.5,0;5.5,-3,0;-5.5,-3,0;
DuplicatesCHEMBL5199712_m2_s0_p7;CHEMBL5222589_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.sdf