CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199556 (2542537)

Formula C₂₄H₂₀ClN₃O₄S₂

MW 514.01

InChIKey BLOFILYJXBTPPQ-CKFYMFOVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.03

logP 5.6961

PSA 145.8

MR 134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.57573

PM7_Total_Energy_ev -5577.54083

PM7_Electronic_Energy_ev -51398.25193

PM7_Dipole_Debye 3.15551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 425.46

PM7_COSMO_Volue_cubic_ang 563.14

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.2372580442433385

OPENEYE_Name 4-[2-[2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]ethyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)c3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32)/f/h26H2

InChI_3D 1S/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32)

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,11,12,9,10,22,24,23,15,14,18,17,13,16,21,19,20,34,27,25,26,29,28,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;s14;s15;s21;s22;s16d20;s19s20s24;;d19;d21;;;s20s23;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;s27;/rC:;0,1.0056,0;.8679,-.4977,0;5.2014,5.0085,0;6.0694,3.5062,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;6.0718,5.5113,0;6.9397,4.0091,0;1.7371,0,0;5.2046,4.0084,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;6.9454,5.0142,0;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;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;7.8112,5.5145,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7679,5.2577,0;6.0688,3.0062,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;6.0701,6.0113,0;7.3721,3.7579,0;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;

Duplicates CHEMBL5199556

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.sdf

Formula	C₂₄H₂₀ClN₃O₄S₂
MW	514.01
InChIKey	BLOFILYJXBTPPQ-CKFYMFOVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.03
logP	5.6961
PSA	145.8
MR	134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.57573
PM7_Total_Energy_ev	-5577.54083
PM7_Electronic_Energy_ev	-51398.25193
PM7_Dipole_Debye	3.15551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	425.46
PM7_COSMO_Volue_cubic_ang	563.14
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.2372580442433385
OPENEYE_Name	4-[2-[2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]ethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)c3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32)/f/h26H2
InChI_3D	1S/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32)
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,11,12,9,10,22,24,23,15,14,18,17,13,16,21,19,20,34,27,25,26,29,28,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;s14;s15;s21;s22;s16d20;s19s20s24;;d19;d21;;;s20s23;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;s27;/rC:;0,1.0056,0;.8679,-.4977,0;5.2014,5.0085,0;6.0694,3.5062,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;6.0718,5.5113,0;6.9397,4.0091,0;1.7371,0,0;5.2046,4.0084,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;6.9454,5.0142,0;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;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;7.8112,5.5145,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7679,5.2577,0;6.0688,3.0062,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;6.0701,6.0113,0;7.3721,3.7579,0;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;
Duplicates	CHEMBL5199556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.sdf