CompChem-Database: details for selected entry

CHEMBL5199772_t0 (2542767)

FormulaC17H12N2O5
MW324.29
InChIKeySZZXVQKRAXQCBO-QWOVJGMINA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms36
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds38
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.32
logP2.4486
PSA107.27
MR88.1058
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-94.98633
PM7_Total_Energy_ev-4097.17475
PM7_Electronic_Energy_ev-27389.66587
PM7_Dipole_Debye1.0622
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.327
PM7_LUMO_Energy_ev-2.085
PM7_COSMO_Area_square_ang324.69
PM7_COSMO_Volue_cubic_ang350.45
PM7_Electron_Affinity_ev2.085
PM7_Ionization_Energy_ev9.327
PM7_Energy_Gap_ev7.242
PM7_Global_Hardness_ev3.621
PM7_Global_Softness_ev0.27616680475006905
PM7_Chemical_Potential_ev-5.706
PM7_Electronigativity_ev5.706
PM7_Back_Donation_Energy_ev-0.90525
PM7_Electrophilicity_ev4.495779618889809
OPENEYE_Name2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILESc1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NO)C)C(=O)O
Canonical_SMILESO/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C
InChI1/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,24H,1H3,(H,22,23)/f/h22H
InChI_3D1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,24H,1H3,(H,22,23)/b18-9+
AuxInfo1/1/N:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,22,23,24/E:(2,3)(5,6)(22,23)/F:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,23,22,24/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s2d7;s5d6;s8;s9;s10;s11;s15;w15;s12s13s14;d13;d14;d16;s16;s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s23;s24;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;-.8653,-1.507,0;8.5461,.3627,0;8.5463,-1.3693,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5463,-1.3693,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;-1.2966,-2.7576,0;9.7963,-1.8023,0;
DuplicatesCHEMBL5199772_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.sdf