CompChem-Database: details for selected entry

CHEMBL5199738 (2542733)

FormulaC18H18N4O4
MW354.36
InChIKeyDOTPXIISPOLXRL-WNVDMVQFNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds46
Rotat_Bonds9
Unbranched_Chain4
Chiral_Centers0
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP1.51
logP2.88
PSA119.47
MR93.8091
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-32.85972
PM7_Total_Energy_ev-4377.05692
PM7_Electronic_Energy_ev-31192.37699
PM7_Dipole_Debye9.25715
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.89
PM7_LUMO_Energy_ev-1.305
PM7_COSMO_Area_square_ang373.9
PM7_COSMO_Volue_cubic_ang406.05
PM7_Electron_Affinity_ev1.305
PM7_Ionization_Energy_ev8.89
PM7_Energy_Gap_ev7.585
PM7_Global_Hardness_ev3.7925
PM7_Global_Softness_ev0.26367831245880025
PM7_Chemical_Potential_ev-5.0975
PM7_Electronigativity_ev5.0975
PM7_Back_Donation_Energy_ev-0.948125
PM7_Electrophilicity_ev3.425775379037574
OPENEYE_Name2-[4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]indazole-7-carboxamide
SMILESc1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)OCCCC(=O)NO
Canonical_SMILESONC(=O)CCCOc1ccc(cc1)n1cc2c(n1)c(ccc2)C(=O)N
InChI1/C18H18N4O4/c19-18(24)15-4-1-3-12-11-22(20-17(12)15)13-6-8-14(9-7-13)26-10-2-5-16(23)21-25/h1,3-4,6-9,11,25H,2,5,10H2,(H2,19,24)(H,21,23)/f/h21H,19H2
InChI_3D1S/C18H18N4O4/c19-18(24)15-4-1-3-12-11-22(20-17(12)15)13-6-8-14(9-7-13)26-10-2-5-16(23)21-25/h1,3-4,6-9,11,25H,2,5,10H2,(H2,19,24)(H,21,23)
AuxInfo1/1/N:1,17,2,3,16,4,5,6,7,18,8,9,12,13,10,15,11,14,21,19,22,20,24,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3;s9s10;s4d5;s6d7;s10;;s15;s16;s17;d11;s8s12s19;s14;s15;d14;d15;s22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s22;s25;/rC:;.868,-.4979,0;0,1.0058,0;4.7832,1.3698,0;4.7834,-.3652,0;5.7884,1.3698,0;5.7886,-.3652,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;.868,2.5137,0;9.296,3.9667,0;8.796,3.1006,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,1.3168,0;3.2858,.5022,0;1.734,3.0137,0;8.7959,4.8326,0;.002,3.0137,0;10.296,3.9667,0;9.2959,5.6987,0;7.2962,.5024,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;2.8483,-.7881,0;9.2291,2.8506,0;8.363,3.3506,0;8.7291,1.9846,0;7.8631,2.4845,0;8.2292,1.1185,0;7.3631,1.6185,0;2.167,2.7637,0;1.734,3.5137,0;8.2959,4.8326,0;9.0459,6.1317,0;
DuplicatesCHEMBL5199738
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.sdf