CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197287 (2540150)

Formula C₂₃H₂₁N₃O₃S₂

MW 451.56

InChIKey BBMUYWDZIIQJMA-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

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 3.85

logP 5.36

PSA 128.73

MR 123.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.63751

PM7_Total_Energy_ev -4906.24026

PM7_Electronic_Energy_ev -43470.29367

PM7_Dipole_Debye 1.91267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 403.73

PM7_COSMO_Volue_cubic_ang 517.47

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.9516078547402516

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

SMILES c1ccc(cc1)CSc2nc3ccccc3c(=O)n2CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=c1c2ccccc2nc(n1CCc1ccc(cc1)S(=O)(=O)N)SCc1ccccc1

InChI 1/C23H21N3O3S2/c24-31(28,29)19-12-10-17(11-13-19)14-15-26-22(27)20-8-4-5-9-21(20)25-23(26)30-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H2,24,28,29)/f/h24H2

InChI_3D 1S/C23H21N3O3S2/c24-31(28,29)19-12-10-17(11-13-19)14-15-26-22(27)20-8-4-5-9-21(20)25-23(26)30-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H2,24,28,29)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,21,23,22,15,16,18,14,17,19,20,26,24,25,27,28,29,30,31/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;;s15;s16;s21;s17d20;s19s20s23;;d19;;;s20s22;s18s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s26;s26;/rC:4.3381,5.5186,0;;5.2058,5.0213,0;3.4708,5.0208,0;0,1.0056,0;.8679,-.4977,0;5.2061,4.0161,0;3.4711,4.0156,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;4.3387,3.5082,0;1.7358,1.0056,0;7.8137,-2.5032,0;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;4.338,6.0186,0;-.4326,-.2506,0;5.6383,5.2721,0;3.038,5.2713,0;-.4337,1.2543,0;.8677,-.9977,0;5.6399,3.7676,0;3.0374,3.7667,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;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 CHEMBL5197287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.sdf

Formula	C₂₃H₂₁N₃O₃S₂
MW	451.56
InChIKey	BBMUYWDZIIQJMA-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
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	3.85
logP	5.36
PSA	128.73
MR	123.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.63751
PM7_Total_Energy_ev	-4906.24026
PM7_Electronic_Energy_ev	-43470.29367
PM7_Dipole_Debye	1.91267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	403.73
PM7_COSMO_Volue_cubic_ang	517.47
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.9516078547402516
OPENEYE_Name	4-[2-(2-benzylsulfanyl-4-oxo-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILES	c1ccc(cc1)CSc2nc3ccccc3c(=O)n2CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=c1c2ccccc2nc(n1CCc1ccc(cc1)S(=O)(=O)N)SCc1ccccc1
InChI	1/C23H21N3O3S2/c24-31(28,29)19-12-10-17(11-13-19)14-15-26-22(27)20-8-4-5-9-21(20)25-23(26)30-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H2,24,28,29)/f/h24H2
InChI_3D	1S/C23H21N3O3S2/c24-31(28,29)19-12-10-17(11-13-19)14-15-26-22(27)20-8-4-5-9-21(20)25-23(26)30-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H2,24,28,29)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,21,23,22,15,16,18,14,17,19,20,26,24,25,27,28,29,30,31/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;;s15;s16;s21;s17d20;s19s20s23;;d19;;;s20s22;s18s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s26;s26;/rC:4.3381,5.5186,0;;5.2058,5.0213,0;3.4708,5.0208,0;0,1.0056,0;.8679,-.4977,0;5.2061,4.0161,0;3.4711,4.0156,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;4.3387,3.5082,0;1.7358,1.0056,0;7.8137,-2.5032,0;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;4.338,6.0186,0;-.4326,-.2506,0;5.6383,5.2721,0;3.038,5.2713,0;-.4337,1.2543,0;.8677,-.9977,0;5.6399,3.7676,0;3.0374,3.7667,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;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	CHEMBL5197287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197287.sdf