CompChem-Database: details for selected entry

CHEMBL5199635_s0_p0 (2542616)

FormulaC25H25F3N4O2
MW470.5
InChIKeyFPHAFJBGNRLAPH-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms59
Number_Heavy_Atoms34
Number_Rings5
Number_Bonds63
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers1
ONatoms6
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.73
logP3.7692
PSA55.89
MR136.069
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-131.82967
PM7_Total_Energy_ev-6139.62095
PM7_Electronic_Energy_ev-53364.96936
PM7_Dipole_Debye6.19991
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.77
PM7_LUMO_Energy_ev-1.654
PM7_COSMO_Area_square_ang438.4
PM7_COSMO_Volue_cubic_ang529.51
PM7_Electron_Affinity_ev1.654
PM7_Ionization_Energy_ev8.77
PM7_Energy_Gap_ev7.116
PM7_Global_Hardness_ev3.558
PM7_Global_Softness_ev0.2810567734682406
PM7_Chemical_Potential_ev-5.212
PM7_Electronigativity_ev5.212
PM7_Back_Donation_Energy_ev-0.8895
PM7_Electrophilicity_ev3.8174457560427206
OPENEYE_Name(4~{S})-1-methyl-3-(2-piperazin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidine-2,5-dione
SMILESc1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CCN4CCNCC4)c5ccc(cc5)C(F)(F)F
Canonical_SMILESO=C1N(CCN2CCNCC2)[C@@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O
InChI1/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
InChI_3D1S/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/t21-/m0/s1
AuxInfo1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;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;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;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;10.3431,1.072,0;
DuplicatesCHEMBL5199635_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.sdf