CompChem-Database: details for selected entry

CHEMBL5199552_p0 (2542530)

FormulaC20H22FN3O
MW339.41
InChIKeyCSCQSUWEFAICMJ-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms25
Number_Rings4
Number_Bonds50
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.2
logP3.5925
PSA29.77
MR99.227
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1.71496
PM7_Total_Energy_ev-4071.55049
PM7_Electronic_Energy_ev-30311.00203
PM7_Dipole_Debye2.94187
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.615
PM7_LUMO_Energy_ev-0.47
PM7_COSMO_Area_square_ang367.81
PM7_COSMO_Volue_cubic_ang417.52
PM7_Electron_Affinity_ev0.47
PM7_Ionization_Energy_ev8.615
PM7_Energy_Gap_ev8.145
PM7_Global_Hardness_ev4.0725
PM7_Global_Softness_ev0.24554941682013506
PM7_Chemical_Potential_ev-4.5425
PM7_Electronigativity_ev4.5425
PM7_Back_Donation_Energy_ev-1.018125
PM7_Electrophilicity_ev2.533370933087784
OPENEYE_Name1-[[4-[(3-fluorophenyl)methoxy]-1-piperidyl]methyl]imidazo[1,5-a]pyridine
SMILESc1cc(cc(c1)F)COC2CCN(CC2)Cc3c4ccccn4cn3
Canonical_SMILESFc1cccc(c1)COC1CCN(CC1)Cc1ncn2c1cccc2
InChI1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2
InChI_3D1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2
AuxInfo1/0/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:1.1642,8.671,0;1.542,7.745,0;1.7828,9.4634,0;3.1504,8.3958,0;2.6938,-1.3184,0;2.5319,7.6034,0;2.779,9.3298,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;3.9332,4.1251,0;2.9056,6.6759,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;3.2793,5.7483,0;3.3943,10.1181,0;.669,8.7396,0;1.2343,7.3509,0;1.5939,9.9263,0;3.6454,8.325,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.9116,3.7784,0;5.0462,3.1495,0;2.4594,3.9901,0;2.938,4.4198,0;4.7891,2.3592,0;4.3132,1.9282,0;2.3344,2.5713,0;2.2028,3.1997,0;4.357,4.3904,0;3.3694,6.8627,0;2.4418,6.489,0;2.5273,1.4166,0;3.4784,1.1075,0;
DuplicatesCHEMBL5199552_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.sdf