CompChem-Database: details for selected entry

DB17136_p0_t0 (13365)

FormulaC23H16ClN3O3
MW417.85
InChIKeyWCXAUCDLLSWGQS-LELJVTLKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms30
Number_Rings4
Number_Bonds49
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.45
logP4.417
PSA88.16
MR113.144
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2.0633
PM7_Total_Energy_ev-4750.97821
PM7_Electronic_Energy_ev-35989.88478
PM7_Dipole_Debye5.27119
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.054
PM7_LUMO_Energy_ev-1.858
PM7_COSMO_Area_square_ang417.04
PM7_COSMO_Volue_cubic_ang462.71
PM7_Electron_Affinity_ev1.858
PM7_Ionization_Energy_ev9.054
PM7_Energy_Gap_ev7.196
PM7_Global_Hardness_ev3.598
PM7_Global_Softness_ev0.27793218454697055
PM7_Chemical_Potential_ev-5.456
PM7_Electronigativity_ev5.456
PM7_Back_Donation_Energy_ev-0.8995
PM7_Electrophilicity_ev4.136733740967204
OPENEYE_Name4-[[(3-chloro-1,4-dioxo-2-naphthyl)amino]methyl]-~{N}-(3-pyridyl)benzamide
SMILESc1ccc2c(c1)C(=O)C(=C(C2=O)Cl)NCc3ccc(cc3)C(=O)Nc4cccnc4
Canonical_SMILESO=C(c1ccc(cc1)CNC1=C(Cl)C(=O)c2c(C1=O)cccc2)Nc1cccnc1
InChI1/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/f/h27H
InChI_3D1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)
AuxInfo1/1/N:2,1,3,10,5,4,8,9,6,7,11,23,12,16,15,17,14,13,21,20,19,18,22,30,24,26,25,28,27,29/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;d5s13;s6d7;s8d9;s10d12;s13;s14;s18;s19d20;s15;s16;d11s12;s17s22;s20s23;d18;d19;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s26;/rC:8.6689,-6.027,0;7.7973,-6.5287,0;-.8675,.4975,0;8.6674,-5.0265,0;6.9242,-6.0298,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;7.8023,-4.5215,0;6.9314,-5.0243,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;7.8024,-3.5214,0;6.0605,-4.527,0;6.9336,-3.0165,0;6.0626,-3.5193,0;2.5995,.495,0;6.0697,-1.5152,0;0,2.0104,0;1.7328,-.0038,0;6.935,-2.0165,0;8.6691,-3.0227,0;5.1952,-5.0282,0;2.601,1.495,0;5.1971,-3.0184,0;9.1019,-6.2769,0;7.798,-7.0287,0;-1.3001,.2469,0;9.1008,-4.7772,0;6.4909,-6.2792,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3204,-1.0826,0;5.8191,-1.9479,0;1.7321,-.5038,0;7.3684,-1.7671,0;
DuplicatesDB17136_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.sdf