CHEMBL5199635_s0_p7 (2542617) |
Formula | C25H26F3N4O2 |
MW | 471.51 |
InChIKey | FPHAFJBGNRLAPH-MNLWZNEHNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 34 |
Number_Rings | 5 |
Number_Bonds | 64 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.73 |
logP | 3.9834 |
PSA | 60.47 |
MR | 137.032 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 7.20634 |
PM7_Total_Energy_ev | -6146.85186 |
PM7_Electronic_Energy_ev | -54700.76249 |
PM7_Dipole_Debye | 19.91305 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.07 |
PM7_LUMO_Energy_ev | -3.758 |
PM7_COSMO_Area_square_ang | 427.8 |
PM7_COSMO_Volue_cubic_ang | 540.69 |
PM7_Electron_Affinity_ev | 3.758 |
PM7_Ionization_Energy_ev | 11.07 |
PM7_Energy_Gap_ev | 7.312 |
PM7_Global_Hardness_ev | 3.656 |
PM7_Global_Softness_ev | 0.2735229759299781 |
PM7_Chemical_Potential_ev | -7.414 |
PM7_Electronigativity_ev | 7.414 |
PM7_Back_Donation_Energy_ev | -0.914 |
PM7_Electrophilicity_ev | 7.517422866520787 |
OPENEYE_Name | (4~{S})-1-methyl-3-(2-piperazin-4-ium-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidine-2,5-dione |
SMILES | c1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CCN4CC[NH2+]CC4)c5ccc(cc5)C(F)(F)F |
Canonical_SMILES | O=C1N(CCN2CC[NH2+]CC2)[C@@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O |
InChI | 1/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/fC25H26F3N4O2/h29H/q+1 |
InChI_3D | 1S/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/t21-/m0/s1 |
AuxInfo | 1/1/N:22,1,2,3,4,5,6,7,8,17,18,19,20,24,23,11,12,9,10,15,21,13,14,16,25,32,33,34,26,27,29,28,30,31/E:(6,7)(8,9)(10,11)(12,13)(26,27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;;;s17;s18;s11s15;;;s23;s12;s17s18;s13s16s22;s16s21s23;s19s20s24;d14;d16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;2.6351,2.5025,0;4.2472,3.1439,0;2.2635,3.4365,0;3.8756,4.0779,0;1.9631,-.4291,0;1.6566,.5296,0;3.625,2.361,0;2.8819,4.229,0;2.9631,-.4326,0;2.4666,1.122,0;3.2835,.528,0;4.6229,-.9863,0;9.183,1.7213,0;9.5286,.0212,0;8.1981,1.521,0;8.5437,-.179,0;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;6.9033,.3727,0;2.5122,5.1581,0;9.8532,.9724,0;3.631,-1.1862,0;4.9434,-.0258,0;7.8833,.5719,0;2.4652,2.122,0;5.2851,-1.7356,0;1.5831,4.7885,0;3.4414,5.5278,0;2.1426,6.0873,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;2.3257,2.1097,0;4.7418,3.0709,0;1.7685,3.5073,0;4.1867,4.4693,0;8.999,2.1861,0;9.6084,1.9841,0;10.0229,-.0546,0;9.5407,-.4786,0;7.7034,1.5941,0;8.1846,2.0208,0;8.7264,-.6444,0;8.1169,-.4394,0;4.6979,.9966,0;3.7873,-2.2933,0;2.8391,-1.9755,0;3.1544,-2.6085,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;10.1637,1.3642,0;10.2921,.7329,0; |
Duplicates | CHEMBL5199635_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.sdf |