CompChem-Database: details for selected entry

CHEMBL5199000_t1 (2541952)

FormulaC24H18Cl2N5O5
MW527.34
InChIKeyNJYRYQZOVVRZGL-VKUDJEOQNA-M
Entry_Date2023-10-01
Net_Charge-1
Number_Atoms55
Number_Heavy_Atoms36
Number_Rings4
Number_Bonds58
Rotat_Bonds10
Unbranched_Chain2
Chiral_Centers0
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations1
XLogP30
XLogP2.65
logP4.8516
PSA138.28
MR136.496
ABS0.56
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-76.62521
PM7_Total_Energy_ev-6130.30524
PM7_Electronic_Energy_ev-53269.73466
PM7_Dipole_Debye28.40136
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.204
PM7_LUMO_Energy_ev0.299
PM7_COSMO_Area_square_ang472.72
PM7_COSMO_Volue_cubic_ang572.78
PM7_Electron_Affinity_ev-0.299
PM7_Ionization_Energy_ev3.204
PM7_Energy_Gap_ev3.503
PM7_Global_Hardness_ev1.7515
PM7_Global_Softness_ev0.5709391949757351
PM7_Chemical_Potential_ev-1.4525
PM7_Electronigativity_ev1.4525
PM7_Back_Donation_Energy_ev-0.437875
PM7_Electrophilicity_ev0.6022712674850128
OPENEYE_Name1-[2-[(~{E})-[1-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-2-hydroxy-indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate
SMILESc1ccc2c(c1)c(c(n2CC(=O)Nc3cc(cc(c3)Cl)Cl)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]
Canonical_SMILESO=C(Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O)Nc1cc(Cl)cc(c1)Cl
InChI1/C24H19Cl2N5O5/c1-13-23(35)19(32)6-7-30(13)11-21(34)28-29-22-17-4-2-3-5-18(17)31(24(22)36)12-20(33)27-16-9-14(25)8-15(26)10-16/h2-10,35-36H,11-12H2,1H3,(H,27,33)/p-1/fC24H18Cl2N5O5/h35h,27H/q-1
InChI_3D1S/C24H19Cl2N5O5/c1-13-23(35)19(32)6-7-30(13)11-21(34)28-29-22-17-4-2-3-5-18(17)31(24(22)36)12-20(33)27-16-9-14(25)8-15(26)10-16/h2-10,35-36H,11-12H2,1H3,(H,27,33)/b29-28+
AuxInfo1/1/N:22,1,2,3,4,13,14,7,5,6,24,23,17,11,12,10,8,9,18,20,21,15,16,19,35,36,28,29,25,27,26,30,32,33,34,31/E:(9,10)(14,15)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;d13;s8;;d16;s13s16;d15;;;s17;s20;s21;s15;s9s19s23;s14s17s24;s10s20;s21w25;d18;s19;d20;d21;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9295,5.1226,0;2.2801,5.6612,0;3.5712,6.8203,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;4.2427,6.0723,0;2.5865,6.6185,0;7.9064,-2.3046,0;6.9232,-2.0956,0;2.6938,-.3125,0;7.5456,-4.0017,0;6.5623,-3.7926,0;8.2126,-3.2566,0;3.2858,.5023,0;3.3118,3.219,0;4.2899,-2.4226,0;5.8954,-4.5377,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2462,-2.8385,0;2.6427,3.9622,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;4.29,3.4269,0;3.6207,-3.1657,0;7.8559,-4.9523,0;5.2214,6.2774,0;1.9184,7.3626,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2636,4.7505,0;1.7912,5.5565,0;3.7278,7.2951,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;3.4783,2.1135,0;2.5273,2.4225,0;5.164,-3.1196,0;5.372,-2.1415,0;2.1536,3.8582,0;4.5358,.9354,0;
DuplicatesCHEMBL5199000_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t1.sdf