CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199520 (2542493)

Formula C₂₄H₂₁ClN₄O₄S₂

MW 529.03

InChIKey ARNUOBFNWJKPHJ-AEPMWGQWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 5.5249

PSA 157.83

MR 138.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.7769

PM7_Total_Energy_ev -5777.51925

PM7_Electronic_Energy_ev -52433.79504

PM7_Dipole_Debye 10.2853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 461.14

PM7_COSMO_Volue_cubic_ang 572.51

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -5.544

PM7_Electronigativity_ev 5.544

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.9204

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C24H21ClN4O4S2/c25-17-7-9-18(10-8-17)27-22(30)15-34-24-28-21-4-2-1-3-20(21)23(31)29(24)14-13-16-5-11-19(12-6-16)35(26,32)33/h1-12H,13-15H2,(H,27,30)(H2,26,32,33)/f/h27H,26H2

InChI_3D 1S/C24H21ClN4O4S2/c25-17-7-9-18(10-8-17)27-22(30)15-34-24-28-21-4-2-1-3-20(21)23(31)29(24)14-13-16-5-11-19(12-6-16)35(26,32)33/h1-12H,13-15H2,(H,27,30)(H2,26,32,33)

AuxInfo 1/1/N:1,2,3,6,4,5,11,12,7,8,9,10,22,24,23,14,18,16,17,13,15,21,19,20,35,27,28,25,26,30,29,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;d4;s5;d7;s8;d3;s4d5;d6s13;s7d8;s9d10;s11d12;s13;;;s14;s21;s22;s15d20;s19s20s24;;s16s21;d19;d21;;;s20s23;s17s27d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;2.6046,5.5051,0;4.3396,5.5057,0;6.9403,-3.0006,0;7.8079,-1.4981,0;2.6043,6.5103,0;4.3393,6.5109,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;3.4723,5.0079,0;7.8137,-2.5032,0;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;3.4713,8.0183,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;2.172,5.2544,0;4.7723,5.2552,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.1705,6.7589,0;4.773,6.7597,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;3.0396,3.7578,0;

Duplicates CHEMBL5199520

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.sdf

Formula	C₂₄H₂₁ClN₄O₄S₂
MW	529.03
InChIKey	ARNUOBFNWJKPHJ-AEPMWGQWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	5.5249
PSA	157.83
MR	138.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.7769
PM7_Total_Energy_ev	-5777.51925
PM7_Electronic_Energy_ev	-52433.79504
PM7_Dipole_Debye	10.2853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	461.14
PM7_COSMO_Volue_cubic_ang	572.51
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-5.544
PM7_Electronigativity_ev	5.544
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.9204
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C24H21ClN4O4S2/c25-17-7-9-18(10-8-17)27-22(30)15-34-24-28-21-4-2-1-3-20(21)23(31)29(24)14-13-16-5-11-19(12-6-16)35(26,32)33/h1-12H,13-15H2,(H,27,30)(H2,26,32,33)/f/h27H,26H2
InChI_3D	1S/C24H21ClN4O4S2/c25-17-7-9-18(10-8-17)27-22(30)15-34-24-28-21-4-2-1-3-20(21)23(31)29(24)14-13-16-5-11-19(12-6-16)35(26,32)33/h1-12H,13-15H2,(H,27,30)(H2,26,32,33)
AuxInfo	1/1/N:1,2,3,6,4,5,11,12,7,8,9,10,22,24,23,14,18,16,17,13,15,21,19,20,35,27,28,25,26,30,29,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;d4;s5;d7;s8;d3;s4d5;d6s13;s7d8;s9d10;s11d12;s13;;;s14;s21;s22;s15d20;s19s20s24;;s16s21;d19;d21;;;s20s23;s17s27d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;2.6046,5.5051,0;4.3396,5.5057,0;6.9403,-3.0006,0;7.8079,-1.4981,0;2.6043,6.5103,0;4.3393,6.5109,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;3.4723,5.0079,0;7.8137,-2.5032,0;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;3.4713,8.0183,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;2.172,5.2544,0;4.7723,5.2552,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.1705,6.7589,0;4.773,6.7597,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;3.0396,3.7578,0;
Duplicates	CHEMBL5199520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199520.sdf