CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199000_t0 (2541951)

Formula C₂₄H₁₉Cl₂N₅O₅

MW 528.35

InChIKey JZSQJPAPKBXVGF-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.03

logP 3.2038

PSA 133.1

MR 138.822

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.90403

PM7_Total_Energy_ev -6144.11728

PM7_Electronic_Energy_ev -56572.89308

PM7_Dipole_Debye 4.86375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 454.97

PM7_COSMO_Volue_cubic_ang 580.61

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.8161998334721066

OPENEYE_Name ~{N}-[(~{Z})-[1-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]-2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)acetamide

SMILES c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4cc(cc(c4)Cl)Cl

Canonical_SMILES O=C(Cn1ccc(=O)c(c1C)O)N/N=C1/c2ccccc2N(C1=O)CC(=O)Nc1cc(Cl)cc(c1)Cl

InChI 1/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/h2-10,35H,11-12H2,1H3,(H,27,33)(H,28,34)/f/h27-28H

InChI_3D 1S/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/h2-10,35H,11-12H2,1H3,(H,27,33)(H,28,34)/b29-22-

AuxInfo 1/1/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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;d13;s8;;d16;s13s16;s15;;;s17;s20;s21;w15;s9s19s23;s14s17s24;s10s20;s21s25;d18;d19;d20;d21;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s29;s34;/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;4.3155,-1.1,0;7.5219,-5.3243,0;

Duplicates CHEMBL5199000_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.sdf

Formula	C₂₄H₁₉Cl₂N₅O₅
MW	528.35
InChIKey	JZSQJPAPKBXVGF-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.03
logP	3.2038
PSA	133.1
MR	138.822
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.90403
PM7_Total_Energy_ev	-6144.11728
PM7_Electronic_Energy_ev	-56572.89308
PM7_Dipole_Debye	4.86375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	454.97
PM7_COSMO_Volue_cubic_ang	580.61
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.8161998334721066
OPENEYE_Name	~{N}-[(~{Z})-[1-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]-2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)acetamide
SMILES	c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4cc(cc(c4)Cl)Cl
Canonical_SMILES	O=C(Cn1ccc(=O)c(c1C)O)N/N=C1/c2ccccc2N(C1=O)CC(=O)Nc1cc(Cl)cc(c1)Cl
InChI	1/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/h2-10,35H,11-12H2,1H3,(H,27,33)(H,28,34)/f/h27-28H
InChI_3D	1S/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/h2-10,35H,11-12H2,1H3,(H,27,33)(H,28,34)/b29-22-
AuxInfo	1/1/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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;d13;s8;;d16;s13s16;s15;;;s17;s20;s21;w15;s9s19s23;s14s17s24;s10s20;s21s25;d18;d19;d20;d21;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s29;s34;/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;4.3155,-1.1,0;7.5219,-5.3243,0;
Duplicates	CHEMBL5199000_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199000_t0.sdf