CHEMBL100088_p7 (90) |
Formula | C18H27FN5O2 |
MW | 364.44 |
InChIKey | IIYBTASRQQDVST-GXNONJAFNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 55 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.73 |
logP | 1.809 |
PSA | 63.71 |
MR | 107.804 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 38.49042 |
PM7_Total_Energy_ev | -4556.92031 |
PM7_Electronic_Energy_ev | -36795.24695 |
PM7_Dipole_Debye | 15.04983 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.216 |
PM7_LUMO_Energy_ev | -3.564 |
PM7_COSMO_Area_square_ang | 383.3 |
PM7_COSMO_Volue_cubic_ang | 437.18 |
PM7_Electron_Affinity_ev | 3.564 |
PM7_Ionization_Energy_ev | 11.216 |
PM7_Energy_Gap_ev | 7.652 |
PM7_Global_Hardness_ev | 3.826 |
PM7_Global_Softness_ev | 0.26136957658128596 |
PM7_Chemical_Potential_ev | -7.39 |
PM7_Electronigativity_ev | 7.39 |
PM7_Back_Donation_Energy_ev | -0.9565 |
PM7_Electrophilicity_ev | 7.136970726607423 |
OPENEYE_Name | 6-fluoro-3-isopropyl-~{N}-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide |
SMILES | c1cc(cc2c1n(c(=O)n2C(=O)NCC[NH+]3CCN(CC3)C)C(C)C)F |
Canonical_SMILES | CN1CC[NH+](CC1)CCNC(=O)n1c(=O)n(c2c1cc(F)cc2)C(C)C |
InChI | 1/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1/fC18H27FN5O2/h20,22H/q+1 |
InChI_3D | 1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1 |
AuxInfo | 1/1/N:13,14,15,2,1,17,16,9,10,11,12,3,18,6,4,5,8,7,26,23,21,22,20,19,25,24/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9;s10;;;;;s16;s13s14;s5s7s8;s4s7s18;s9s10s15;s11s12s16;s8s17;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.0028,-2.2695,0;5.2348,-6.6418,0;4.3182,-8.1147,0;4.3814,-6.1108,0;3.4649,-7.5837,0;3.9539,.953,0;2.0518,1.5711,0;6.048,-8.1695,0;2.9515,-4.9147,0;2.6426,-3.9637,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.199,-7.6411,0;3.4922,-6.5791,0;2.3336,-3.0126,0;4.2858,-.5035,0;3.9809,-2.4774,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7239,-6.7457,0;5.4216,-6.178,0;3.9847,-8.4872,0;4.6275,-8.5076,0;4.716,-5.7392,0;4.0744,-5.7162,0;2.9752,-7.4825,0;3.2793,-8.048,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;5.7839,-8.594,0;6.3122,-7.7449,0;6.4726,-8.4336,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.1181,-3.8092,0;2.167,-4.1181,0;3.1574,1.7376,0;1.8445,-2.9086,0;2.9974,-6.6506,0; |
Duplicates | CHEMBL100088_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.sdf |