CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190127_t1 (2532302)

Formula C₂₄H₁₈Cl₂N₅O₅

MW 527.34

InChIKey KVQUXPTUBHFYFD-VKUDJEOQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 2.65

logP 4.8516

PSA 138.28

MR 136.496

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.29364

PM7_Total_Energy_ev -6131.03285

PM7_Electronic_Energy_ev -57762.51087

PM7_Dipole_Debye 7.4259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.165

PM7_LUMO_Energy_ev 1.477

PM7_COSMO_Area_square_ang 420.06

PM7_COSMO_Volue_cubic_ang 570.09

PM7_Electron_Affinity_ev -1.477

PM7_Ionization_Energy_ev 4.165

PM7_Energy_Gap_ev 5.642

PM7_Global_Hardness_ev 2.821

PM7_Global_Softness_ev 0.3544842254519674

PM7_Chemical_Potential_ev -1.344

PM7_Electronigativity_ev 1.344

PM7_Back_Donation_Energy_ev -0.70525

PM7_Electrophilicity_ev 0.32015880893300247

OPENEYE_Name 1-[2-[(~{E})-[1-[2-(2,4-dichloroanilino)-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)Nc3ccc(cc3Cl)Cl)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]

Canonical_SMILES Clc1ccc(c(c1)Cl)NC(=O)Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O

InChI 1/C24H19Cl2N5O5/c1-13-23(35)19(32)8-9-30(13)11-21(34)28-29-22-15-4-2-3-5-18(15)31(24(22)36)12-20(33)27-17-7-6-14(25)10-16(17)26/h2-10,35-36H,11-12H2,1H3,(H,27,33)/p-1/fC24H18Cl2N5O5/h35h,27H/q-1

InChI_3D 1S/C24H19Cl2N5O5/c1-13-23(35)19(32)8-9-30(13)11-21(34)28-29-22-15-4-2-3-5-18(15)31(24(22)36)12-20(33)27-17-7-6-14(25)10-16(17)26/h2-10,35-36H,11-12H2,1H3,(H,27,33)/b29-28+

AuxInfo 1/1/N:22,1,2,3,4,6,5,13,14,7,24,23,17,11,8,12,10,9,18,20,21,15,16,19,35,36,28,29,25,27,26,30,32,33,34,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;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;3.9355,5.1193,0;4.2446,6.0704,0;2.5959,6.6114,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.5798,6.8175,0;2.2769,5.6582,0;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;3.893,7.7671,0;1.2981,5.4532,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2695,4.7473,0;4.734,6.1729,0;2.2636,6.9849,0;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 CHEMBL5190127_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.sdf

Formula	C₂₄H₁₈Cl₂N₅O₅
MW	527.34
InChIKey	KVQUXPTUBHFYFD-VKUDJEOQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	2.65
logP	4.8516
PSA	138.28
MR	136.496
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.29364
PM7_Total_Energy_ev	-6131.03285
PM7_Electronic_Energy_ev	-57762.51087
PM7_Dipole_Debye	7.4259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.165
PM7_LUMO_Energy_ev	1.477
PM7_COSMO_Area_square_ang	420.06
PM7_COSMO_Volue_cubic_ang	570.09
PM7_Electron_Affinity_ev	-1.477
PM7_Ionization_Energy_ev	4.165
PM7_Energy_Gap_ev	5.642
PM7_Global_Hardness_ev	2.821
PM7_Global_Softness_ev	0.3544842254519674
PM7_Chemical_Potential_ev	-1.344
PM7_Electronigativity_ev	1.344
PM7_Back_Donation_Energy_ev	-0.70525
PM7_Electrophilicity_ev	0.32015880893300247
OPENEYE_Name	1-[2-[(~{E})-[1-[2-(2,4-dichloroanilino)-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)Nc3ccc(cc3Cl)Cl)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]
Canonical_SMILES	Clc1ccc(c(c1)Cl)NC(=O)Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O
InChI	1/C24H19Cl2N5O5/c1-13-23(35)19(32)8-9-30(13)11-21(34)28-29-22-15-4-2-3-5-18(15)31(24(22)36)12-20(33)27-17-7-6-14(25)10-16(17)26/h2-10,35-36H,11-12H2,1H3,(H,27,33)/p-1/fC24H18Cl2N5O5/h35h,27H/q-1
InChI_3D	1S/C24H19Cl2N5O5/c1-13-23(35)19(32)8-9-30(13)11-21(34)28-29-22-15-4-2-3-5-18(15)31(24(22)36)12-20(33)27-17-7-6-14(25)10-16(17)26/h2-10,35-36H,11-12H2,1H3,(H,27,33)/b29-28+
AuxInfo	1/1/N:22,1,2,3,4,6,5,13,14,7,24,23,17,11,8,12,10,9,18,20,21,15,16,19,35,36,28,29,25,27,26,30,32,33,34,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;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;3.9355,5.1193,0;4.2446,6.0704,0;2.5959,6.6114,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.5798,6.8175,0;2.2769,5.6582,0;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;3.893,7.7671,0;1.2981,5.4532,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2695,4.7473,0;4.734,6.1729,0;2.2636,6.9849,0;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	CHEMBL5190127_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190127_t1.sdf