CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197673 (2540565)

Formula C₂₃H₂₀ClN₃O₃S₂

MW 486

InChIKey TUYFAVZJFJPPQY-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 6.0134

PSA 128.73

MR 128.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.30642

PM7_Total_Energy_ev -5159.80146

PM7_Electronic_Energy_ev -45747.38794

PM7_Dipole_Debye 3.36463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 423.1

PM7_COSMO_Volue_cubic_ang 540.61

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.0820339083322956

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

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCc3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N

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

InChI 1/C23H20ClN3O3S2/c24-18-9-5-17(6-10-18)15-31-23-26-21-4-2-1-3-20(21)22(28)27(23)14-13-16-7-11-19(12-8-16)32(25,29)30/h1-12H,13-15H2,(H2,25,29,30)/f/h25H2

InChI_3D 1S/C23H20ClN3O3S2/c24-18-9-5-17(6-10-18)15-31-23-26-21-4-2-1-3-20(21)22(28)27(23)14-13-16-7-11-19(12-8-16)32(25,29)30/h1-12H,13-15H2,(H2,25,29,30)

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,11,12,9,10,21,23,22,14,15,18,17,13,16,19,20,32,26,24,25,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;s14;s15;s21;s16d20;s19s20s23;;d19;;;s20s22;s17s26d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s26;s26;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;3.4711,4.0054,0;5.2061,4.0059,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;3.4708,5.0106,0;5.2058,5.0111,0;1.7371,0,0;6.0728,-1.4979,0;4.3387,3.5082,0;1.7358,1.0056,0;7.8137,-2.5032,0;4.3381,5.5186,0;2.6038,-.4989,0;3.4735,1.0079,0;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;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;4.3378,6.5186,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;3.0385,3.7546,0;5.6388,3.7554,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;3.0369,5.2592,0;5.6394,5.26,0;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 CHEMBL5197673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.sdf

Formula	C₂₃H₂₀ClN₃O₃S₂
MW	486
InChIKey	TUYFAVZJFJPPQY-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	6.0134
PSA	128.73
MR	128.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.30642
PM7_Total_Energy_ev	-5159.80146
PM7_Electronic_Energy_ev	-45747.38794
PM7_Dipole_Debye	3.36463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	423.1
PM7_COSMO_Volue_cubic_ang	540.61
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.0820339083322956
OPENEYE_Name	4-[2-[2-[(4-chlorophenyl)methylsulfanyl]-4-oxo-quinazolin-3-yl]ethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCc3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Clc1ccc(cc1)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H20ClN3O3S2/c24-18-9-5-17(6-10-18)15-31-23-26-21-4-2-1-3-20(21)22(28)27(23)14-13-16-7-11-19(12-8-16)32(25,29)30/h1-12H,13-15H2,(H2,25,29,30)/f/h25H2
InChI_3D	1S/C23H20ClN3O3S2/c24-18-9-5-17(6-10-18)15-31-23-26-21-4-2-1-3-20(21)22(28)27(23)14-13-16-7-11-19(12-8-16)32(25,29)30/h1-12H,13-15H2,(H2,25,29,30)
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,11,12,9,10,21,23,22,14,15,18,17,13,16,19,20,32,26,24,25,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;s14;s15;s21;s16d20;s19s20s23;;d19;;;s20s22;s17s26d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s26;s26;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;3.4711,4.0054,0;5.2061,4.0059,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;3.4708,5.0106,0;5.2058,5.0111,0;1.7371,0,0;6.0728,-1.4979,0;4.3387,3.5082,0;1.7358,1.0056,0;7.8137,-2.5032,0;4.3381,5.5186,0;2.6038,-.4989,0;3.4735,1.0079,0;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;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;4.3378,6.5186,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;3.0385,3.7546,0;5.6388,3.7554,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;3.0369,5.2592,0;5.6394,5.26,0;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	CHEMBL5197673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197673.sdf