CompChem-Database: details for selected entry

CHEMBL5185850_m2_s0_p7 (2527656)

FormulaC40H92N6O6P2
MW815.15
InChIKeyCOTFBOXRTHYYOY-IDCCPYRINA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms146
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds145
Rotat_Bonds43
Unbranched_Chain10
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP6.73
logP2.3504
PSA210.12
MR239.281
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol973.17126
PM7_Total_Energy_ev-9338.57721
PM7_Electronic_Energy_ev-124794.55535
PM7_Dipole_Debye39.93388
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.723
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang833.96
PM7_COSMO_Volue_cubic_ang1188.44
PM7_Electron_Affinity_ev0.407
PM7_Ionization_Energy_ev-5.711
PM7_Energy_Gap_ev5.711
PM7_Global_Hardness_ev2.8555
PM7_Global_Softness_ev0.35020136578532657
PM7_Chemical_Potential_ev-4.623
PM7_Electronigativity_ev4.623
PM7_Back_Donation_Energy_ev-0.713875
PM7_Electrophilicity_ev3.7422743827700926
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[6-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-non-3-enoxy]phosphoryl]oxyhexoxy-[(~{Z})-non-3-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC=CCCCCC)CCCCC
Canonical_SMILESCCCCC/C=CCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC/C=CCCCCC
InChI1/C40H86N6O6P2/c1-3-5-7-9-11-13-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-16-20-38-52-54(48,50-36-18-14-12-10-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h11-14H,3-10,15-44H2,1-2H3/p+6/fC40H92N6O6P2/h41-46H/q+6
InChI_3D1S/C40H86N6O6P2/c1-3-5-7-9-11-13-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-16-20-38-52-54(48,50-36-18-14-12-10-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h11-14H,3-10,15-44H2,1-2H3/p+6/b13-11-,14-12-/t53-,54+
AuxInfo1/1/N:5,6,11,12,15,16,13,14,7,8,1,2,3,4,17,18,9,10,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/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)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s11s13;s12s14;;s17;s17;s18;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s9;s10;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;s1;s2;s3;s4;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;s41;s42;s42;s43;s43;s44;s44;s41;s42;s43;s44;s45;s46;/rC:;0,7.2679,0;-.5,-.866,0;-.5,8.134,0;-2.5,4.3301,0;5,7.2679,0;-.5,.866,0;1,7.2679,0;-1.5,-.866,0;-1.5,8.134,0;-2,3.4641,0;4,7.2679,0;-1,1.7321,0;2,7.2679,0;-1.5,2.5981,0;3,7.2679,0;-4.5,3.134,0;-4.5,4.134,0;-4.5,2.134,0;-4.5,5.134,0;-2.5,-3.866,0;-4.5,-5.866,0;-6.5,11.134,0;-4.5,13.134,0;-1.5,-3.866,0;-4.5,-6.866,0;-7.5,11.134,0;-4.5,14.134,0;-3.5,-3.866,0;-4.5,-4.866,0;-5.5,11.134,0;-4.5,12.134,0;-4.5,-2.866,0;-4.5,10.134,0;-2.5,-.866,0;-2.5,8.134,0;-4.5,1.134,0;-4.5,6.134,0;-4.5,-1.866,0;-4.5,9.134,0;-.5,-3.866,0;-4.5,-7.866,0;-8.5,11.134,0;-4.5,15.134,0;-4.5,-3.866,0;-4.5,11.134,0;-5.5,-.866,0;-5.5,8.134,0;-3.5,-.866,0;-3.5,8.134,0;-4.5,.134,0;-4.5,7.134,0;-4.5,-.866,0;-4.5,8.134,0;.5,0,0;-.25,6.8349,0;-.25,-1.299,0;-.25,8.567,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;5,7.7679,0;5,6.7679,0;5.5,7.2679,0;-.933,.616,0;-.067,1.116,0;1,7.7679,0;1,6.7679,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,7.634,0;-1.5,8.634,0;-1.567,3.7141,0;-2.433,3.2141,0;4,6.7679,0;4,7.7679,0;-1.433,1.4821,0;-.567,1.9821,0;2,7.7679,0;2,6.7679,0;-1.067,2.8481,0;-1.933,2.3481,0;3,6.7679,0;3,7.7679,0;-5,3.134,0;-4,3.134,0;-4,4.134,0;-5,4.134,0;-4,2.134,0;-5,2.134,0;-4,5.134,0;-5,5.134,0;-2.5,-4.366,0;-2.5,-3.366,0;-5,-5.866,0;-4,-5.866,0;-6.5,11.634,0;-6.5,10.634,0;-4,13.134,0;-5,13.134,0;-1.5,-3.366,0;-1.5,-4.366,0;-4,-6.866,0;-5,-6.866,0;-7.5,10.634,0;-7.5,11.634,0;-5,14.134,0;-4,14.134,0;-3.5,-4.366,0;-3.5,-3.366,0;-5,-4.866,0;-4,-4.866,0;-5.5,11.634,0;-5.5,10.634,0;-4,12.134,0;-5,12.134,0;-4,-2.866,0;-5,-2.866,0;-5,10.134,0;-4,10.134,0;-2.5,-1.366,0;-2.5,-.366,0;-2.5,8.634,0;-2.5,7.634,0;-4,1.134,0;-5,1.134,0;-4,6.134,0;-5,6.134,0;-5,-1.866,0;-4,-1.866,0;-5,9.134,0;-4,9.134,0;-.5,-3.366,0;-.5,-4.366,0;-4,-7.866,0;-5,-7.866,0;-8.5,10.634,0;-8.5,11.634,0;-5,15.134,0;-4,15.134,0;0,-3.866,0;-4.5,-8.366,0;-9,11.134,0;-4.5,15.634,0;-5,-3.866,0;-4,11.134,0;
DuplicatesCHEMBL5185850_m2_s0_p7;CHEMBL5221992_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p7.sdf