CHEMBL5199578_p0_t0 (2542556) |
Formula | C28H30FN5O3 |
MW | 503.58 |
InChIKey | HOOLMTFBTUOAPI-SREBMQDQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 68 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 72 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.96 |
logP | 5.685 |
PSA | 91.98 |
MR | 146.505 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 18.00378 |
PM7_Total_Energy_ev | -6121.89784 |
PM7_Electronic_Energy_ev | -59457.32209 |
PM7_Dipole_Debye | 2.35344 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.406 |
PM7_LUMO_Energy_ev | -1.641 |
PM7_COSMO_Area_square_ang | 465.64 |
PM7_COSMO_Volue_cubic_ang | 603.51 |
PM7_Electron_Affinity_ev | 1.641 |
PM7_Ionization_Energy_ev | 8.406 |
PM7_Energy_Gap_ev | 6.765 |
PM7_Global_Hardness_ev | 3.3825 |
PM7_Global_Softness_ev | 0.29563932002956395 |
PM7_Chemical_Potential_ev | -5.0235 |
PM7_Electronigativity_ev | 5.0235 |
PM7_Back_Donation_Energy_ev | -0.845625 |
PM7_Electrophilicity_ev | 3.730310753880266 |
OPENEYE_Name | 1-[(4-fluoro-3-nitro-phenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine |
SMILES | c1ccc2c(c1)nc(n2Cc3ccc(c(c3)[N+](=O)[O-])F)NC4CCN(CC4)CCc5ccc(cc5)OC |
Canonical_SMILES | COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(c(c1)[N](=O)O)F)cccc2 |
InChI | 1/C28H30FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)/f/h30H |
InChI_3D | 1S/C28H31FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)(H,35,36) |
AuxInfo | 1/1/N:25,1,2,6,7,3,4,5,8,9,10,26,20,21,28,22,23,11,27,12,13,24,17,18,14,15,16,19,37,32,29,31,30,33,34,35,36/E:(6,7)(9,10)(13,14)(16,17)(35,36)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s11;s8d9;s10d16;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s19s24;s16;s33;d33;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:;0,1.0058,0;4.6895,-5.9387,0;2.9805,-5.6392,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;4.5159,-6.9288,0;2.807,-6.6293,0;4.6013,4.3799,0;2.6406,3.9601,0;3.9209,-5.2989,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;2.9513,4.9161,0;3.5738,-7.2791,0;3.9332,5.1309,0;3.2858,.5022,0;5.5544,-1.0035,0;3.8455,-.704,0;5.3809,-1.9936,0;3.672,-1.6941,0;4.7858,-.3637,0;4.1679,-8.9061,0;4.0935,-4.3139,0;3.0029,2.2678,0;4.2661,-3.3289,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4388,-2.344,0;4.2858,.5023,0;2.28,5.6573,0;2.5862,6.6093,0;1.3024,5.4466,0;3.4012,-8.2641,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.1589,-5.7665,0;2.5976,-5.3176,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;4.9002,-7.2487,0;2.3368,-6.7994,0;5.0907,4.4824,0;2.1517,3.8555,0;5.8032,-.5698,0;6.0246,-1.1736,0;3.3455,-.704,0;3.7591,-.2115,0;5.8809,-1.9921,0;5.4702,-2.4856,0;3.4207,-2.1264,0;3.2023,-1.5227,0;5.1682,-.0416,0;4.4889,-8.5228,0;3.8469,-9.2895,0;4.5512,-9.2271,0;3.601,-4.2276,0;4.586,-4.4002,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7736,-3.2426,0;4.7586,-3.4153,0;4.5358,.9353,0; |
Duplicates | CHEMBL5199578_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.sdf |