CHEMBL5199061_p7 (2542004) |
Formula | C23H33FN5O2 |
MW | 430.55 |
InChIKey | ONXQZYXVGHSNHX-SCOAXNSLNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 31 |
Number_Rings | 3 |
Number_Bonds | 66 |
Rotat_Bonds | 10 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.24 |
logP | 3.9995 |
PSA | 71.79 |
MR | 122.758 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 74.02706 |
PM7_Total_Energy_ev | -5250.55862 |
PM7_Electronic_Energy_ev | -47500.30225 |
PM7_Dipole_Debye | 24.32608 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.521 |
PM7_LUMO_Energy_ev | -3.733 |
PM7_COSMO_Area_square_ang | 454.22 |
PM7_COSMO_Volue_cubic_ang | 545.67 |
PM7_Electron_Affinity_ev | 3.733 |
PM7_Ionization_Energy_ev | 10.521 |
PM7_Energy_Gap_ev | 6.788 |
PM7_Global_Hardness_ev | 3.394 |
PM7_Global_Softness_ev | 0.2946375957572186 |
PM7_Chemical_Potential_ev | -7.127 |
PM7_Electronigativity_ev | 7.127 |
PM7_Back_Donation_Energy_ev | -0.8485 |
PM7_Electrophilicity_ev | 7.482930023571008 |
OPENEYE_Name | 1-[(6-fluoropyridazin-3-yl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea |
SMILES | c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(nn3)F)OCC(C)C |
Canonical_SMILES | CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(nn1)F)C |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL5199061_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 |