CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189459_t1 (2531534)

Formula C₂₄H₁₉ClN₅O₅

MW 492.9

InChIKey IIFSQFXYGPYENG-NIBNEYOANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 4.1982

PSA 138.28

MR 131.486

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.92147

PM7_Total_Energy_ev -5876.70475

PM7_Electronic_Energy_ev -51041.36019

PM7_Dipole_Debye 30.2774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.093

PM7_LUMO_Energy_ev 0.475

PM7_COSMO_Area_square_ang 448.7

PM7_COSMO_Volue_cubic_ang 552.02

PM7_Electron_Affinity_ev -0.475

PM7_Ionization_Energy_ev 3.093

PM7_Energy_Gap_ev 3.568

PM7_Global_Hardness_ev 1.784

PM7_Global_Softness_ev 0.5605381165919282

PM7_Chemical_Potential_ev -1.309

PM7_Electronigativity_ev 1.309

PM7_Back_Donation_Energy_ev -0.446

PM7_Electrophilicity_ev 0.4802357062780269

OPENEYE_Name 1-[2-[(~{E})-[1-[2-(2-chloroanilino)-2-oxo-ethyl]-2-hydroxy-indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate

SMILES c1ccc2c(c1)c(c(n2CC(=O)Nc3ccccc3Cl)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]

Canonical_SMILES O=C(Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O)Nc1ccccc1Cl

InChI 1/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34-35H,12-13H2,1H3,(H,26,32)/p-1/fC24H19ClN5O5/h34h,26H/q-1

InChI_3D 1S/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34-35H,12-13H2,1H3,(H,26,32)/b28-27+

AuxInfo 1/1/N:22,1,4,3,2,5,8,7,6,13,14,24,23,17,9,12,11,10,18,20,21,15,16,19,35,28,29,25,27,26,30,32,33,34,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-ClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;d16;s13s16;d15;;;s17;s20;s21;s15;s10s19s23;s14s17s24;s11s20;s21w25;d18;s19;d20;d21;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:;0,1.0058,0;2.5858,6.6093,0;3.5628,6.823,0;.868,-.4978,0;.868,1.5138,0;2.2769,5.6582,0;4.2376,6.078,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.9355,5.1193,0;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;4.6068,4.3781,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2502,6.9799,0;3.7152,7.2992,0;.8677,-.9978,0;.868,2.0138,0;1.7879,5.5535,0;4.726,6.1848,0;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;

Duplicates CHEMBL5189459_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.sdf

Formula	C₂₄H₁₉ClN₅O₅
MW	492.9
InChIKey	IIFSQFXYGPYENG-NIBNEYOANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	4.1982
PSA	138.28
MR	131.486
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.92147
PM7_Total_Energy_ev	-5876.70475
PM7_Electronic_Energy_ev	-51041.36019
PM7_Dipole_Debye	30.2774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.093
PM7_LUMO_Energy_ev	0.475
PM7_COSMO_Area_square_ang	448.7
PM7_COSMO_Volue_cubic_ang	552.02
PM7_Electron_Affinity_ev	-0.475
PM7_Ionization_Energy_ev	3.093
PM7_Energy_Gap_ev	3.568
PM7_Global_Hardness_ev	1.784
PM7_Global_Softness_ev	0.5605381165919282
PM7_Chemical_Potential_ev	-1.309
PM7_Electronigativity_ev	1.309
PM7_Back_Donation_Energy_ev	-0.446
PM7_Electrophilicity_ev	0.4802357062780269
OPENEYE_Name	1-[2-[(~{E})-[1-[2-(2-chloroanilino)-2-oxo-ethyl]-2-hydroxy-indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate
SMILES	c1ccc2c(c1)c(c(n2CC(=O)Nc3ccccc3Cl)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]
Canonical_SMILES	O=C(Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O)Nc1ccccc1Cl
InChI	1/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34-35H,12-13H2,1H3,(H,26,32)/p-1/fC24H19ClN5O5/h34h,26H/q-1
InChI_3D	1S/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34-35H,12-13H2,1H3,(H,26,32)/b28-27+
AuxInfo	1/1/N:22,1,4,3,2,5,8,7,6,13,14,24,23,17,9,12,11,10,18,20,21,15,16,19,35,28,29,25,27,26,30,32,33,34,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-ClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;d16;s13s16;d15;;;s17;s20;s21;s15;s10s19s23;s14s17s24;s11s20;s21w25;d18;s19;d20;d21;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:;0,1.0058,0;2.5858,6.6093,0;3.5628,6.823,0;.868,-.4978,0;.868,1.5138,0;2.2769,5.6582,0;4.2376,6.078,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.9355,5.1193,0;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;4.6068,4.3781,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2502,6.9799,0;3.7152,7.2992,0;.8677,-.9978,0;.868,2.0138,0;1.7879,5.5535,0;4.726,6.1848,0;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;
Duplicates	CHEMBL5189459_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t1.sdf