CompChem-Database: details for selected entry

CHEMBL100088_p0 (89)

FormulaC18H26FN5O2
MW363.44
InChIKeyIIYBTASRQQDVST-UYBDAZJANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms52
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds54
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.73
logP1.5948
PSA62.51
MR106.842
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-97.66339
PM7_Total_Energy_ev-4549.52882
PM7_Electronic_Energy_ev-35731.9287
PM7_Dipole_Debye4.37571
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.635
PM7_LUMO_Energy_ev-0.593
PM7_COSMO_Area_square_ang386.93
PM7_COSMO_Volue_cubic_ang436.41
PM7_Electron_Affinity_ev0.593
PM7_Ionization_Energy_ev8.635
PM7_Energy_Gap_ev8.042
PM7_Global_Hardness_ev4.021
PM7_Global_Softness_ev0.2486943546381497
PM7_Chemical_Potential_ev-4.614
PM7_Electronigativity_ev4.614
PM7_Back_Donation_Energy_ev-1.00525
PM7_Electrophilicity_ev2.6472265605570753
OPENEYE_Name6-fluoro-3-isopropyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide
SMILESc1cc(cc2c1n(c(=O)n2C(=O)NCCN3CCN(CC3)C)C(C)C)F
Canonical_SMILESCN1CCN(CC1)CCNC(=O)n1c(=O)n(c2c1cc(F)cc2)C(C)C
InChI1/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)/f/h20H
InChI_3D1S/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)
AuxInfo1/1/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:52nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5502,-7.0372,0;6.2001,-6.5012,0;4.2397,-6.0813,0;5.8896,-5.5453,0;3.9539,.953,0;2.0518,1.5711,0;5.8379,-8.1936,0;4.5988,-4.3796,0;4.2899,-3.4285,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.5289,-7.2425,0;4.9078,-5.3306,0;3.9809,-2.4774,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.5337,-7.537,0;4.0551,-7.1073,0;6.6418,-6.2669,0;6.5072,-6.8958,0;3.7986,-6.3169,0;3.9303,-5.6885,0;5.909,-5.0457,0;6.3849,-5.4767,0;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;6.3134,-8.0391,0;5.3623,-8.348,0;5.9924,-8.6691,0;5.0744,-4.2251,0;4.1233,-4.5341,0;3.8143,-3.583,0;4.7654,-3.274,0;3.1574,1.7376,0;4.3155,-2.1059,0;
DuplicatesCHEMBL100088_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.sdf