CompChem-Database: details for selected entry

CHEMBL5199061_p7 (2542004)

FormulaC23H33FN5O2
MW430.55
InChIKeyONXQZYXVGHSNHX-SCOAXNSLNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms64
Number_Heavy_Atoms31
Number_Rings3
Number_Bonds66
Rotat_Bonds10
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.24
logP3.9995
PSA71.79
MR122.758
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol74.02706
PM7_Total_Energy_ev-5250.55862
PM7_Electronic_Energy_ev-47500.30225
PM7_Dipole_Debye24.32608
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.521
PM7_LUMO_Energy_ev-3.733
PM7_COSMO_Area_square_ang454.22
PM7_COSMO_Volue_cubic_ang545.67
PM7_Electron_Affinity_ev3.733
PM7_Ionization_Energy_ev10.521
PM7_Energy_Gap_ev6.788
PM7_Global_Hardness_ev3.394
PM7_Global_Softness_ev0.2946375957572186
PM7_Chemical_Potential_ev-7.127
PM7_Electronigativity_ev7.127
PM7_Back_Donation_Energy_ev-0.8485
PM7_Electrophilicity_ev7.482930023571008
OPENEYE_Name1-[(6-fluoropyridazin-3-yl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILESc1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(nn3)F)OCC(C)C
Canonical_SMILESCC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(nn1)F)C
InChI1/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)/p+1/fC23H33FN5O2/h25,28H/q+1
InChI_3D1S/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)/p+1
AuxInfo1/1/N:17,18,19,1,2,5,3,4,6,12,13,14,15,20,21,22,23,7,9,16,8,10,11,31,27,24,25,26,28,29,30/E:(1,2)(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;;;s12;s13;s12s13;;;;s7;s9;;s17s18s22;d9;d10s24;s14s15s19;s11s20;s11s16s21;d11;s8s22;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s26;/rC:-3.48,5.9926,0;-1.745,5.9976,0;-3.4829,6.9978,0;-1.7479,7.0028,0;;.8674,-.4976,0;-2.6111,5.4976,0;-2.6169,7.508,0;0,1.0051,0;1.7348,0,0;-1.7378,3.0001,0;-4.233,.948,0;-2.6014,.3578,0;-4.5749,.0028,0;-2.9434,-.5875,0;-3.2479,1.1207,0;-4.8522,8.6355,0;-5.2222,10.0004,0;-5.4475,-1.6447,0;-2.6082,4.4976,0;-.8675,1.5026,0;-3.4872,9.0055,0;-4.3547,9.503,0;.8674,1.5126,0;1.7348,1.0051,0;-3.9319,-.7698,0;-2.6053,3.4976,0;-1.7349,2.0001,0;-.8732,3.5026,0;-2.6198,8.508,0;2.6001,-.5012,0;-3.9119,5.7407,0;-1.3116,5.7482,0;-3.9174,7.2452,0;-1.3149,7.2527,0;-.4327,-.2506,0;.8674,-.9976,0;-4.2329,1.448,0;-4.7254,1.0344,0;-2.1677,.109,0;-2.2815,.742,0;-5.0079,.2528,0;-4.8971,-.3796,0;-2.9405,-1.0875,0;-2.4507,-.6724,0;-3.4194,1.5904,0;-4.4185,8.3867,0;-5.2859,8.8842,0;-5.1009,8.2018,0;-5.4709,9.5667,0;-4.9734,10.4342,0;-5.6559,10.2492,0;-5.6975,-1.2117,0;-5.1975,-2.0777,0;-5.8805,-1.8947,0;-3.1082,4.4961,0;-2.1082,4.499,0;-.6187,1.9363,0;-1.1162,1.0689,0;-3.2385,9.4392,0;-3.736,8.5717,0;-4.106,9.9367,0;-3.0376,3.2463,0;-3.7591,-1.2389,0;
DuplicatesCHEMBL5199061_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p7.sdf