CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199486 (2542457)

Formula C₂₄H₂₃N₃O₃S₂

MW 465.58

InChIKey SOFTWHRYJGDZBH-ZFJUVRDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

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 4.15

logP 5.6684

PSA 128.73

MR 128.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.43233

PM7_Total_Energy_ev -5056.39349

PM7_Electronic_Energy_ev -45815.07901

PM7_Dipole_Debye 1.90456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 421.24

PM7_COSMO_Volue_cubic_ang 534.37

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.9071507229216005

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

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

Canonical_SMILES Cc1ccc(cc1)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C24H23N3O3S2/c1-17-6-8-19(9-7-17)16-31-24-26-22-5-3-2-4-21(22)23(28)27(24)15-14-18-10-12-20(13-11-18)32(25,29)30/h2-13H,14-16H2,1H3,(H2,25,29,30)/f/h25H2

InChI_3D 1S/C24H23N3O3S2/c1-17-6-8-19(9-7-17)16-31-24-26-22-5-3-2-4-21(22)23(28)27(24)15-14-18-10-12-20(13-11-18)32(25,29)30/h2-13H,14-16H2,1H3,(H2,25,29,30)

AuxInfo 1/1/N:21,1,2,3,10,4,5,6,7,8,9,11,12,22,24,23,14,15,16,18,13,17,19,20,27,25,26,28,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;d3;s4d5;s8d9;s6d7;d10s13;s11d12;s13;;s14;s15;s16;s22;s17d20;s19s20s24;;d19;;;s20s23;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;/rC:;0,1.0056,0;.8679,-.4977,0;5.2058,5.0213,0;3.4708,5.0208,0;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;4.3381,5.5186,0;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;4.3378,6.5186,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6383,5.2721,0;3.038,5.2713,0;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;4.8378,6.5187,0;3.8378,6.5184,0;4.3376,7.0186,0;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 CHEMBL5199486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.sdf

Formula	C₂₄H₂₃N₃O₃S₂
MW	465.58
InChIKey	SOFTWHRYJGDZBH-ZFJUVRDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
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	4.15
logP	5.6684
PSA	128.73
MR	128.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.43233
PM7_Total_Energy_ev	-5056.39349
PM7_Electronic_Energy_ev	-45815.07901
PM7_Dipole_Debye	1.90456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	421.24
PM7_COSMO_Volue_cubic_ang	534.37
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.9071507229216005
OPENEYE_Name	4-[2-[4-oxo-2-(p-tolylmethylsulfanyl)quinazolin-3-yl]ethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCc3ccc(cc3)C)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Cc1ccc(cc1)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C24H23N3O3S2/c1-17-6-8-19(9-7-17)16-31-24-26-22-5-3-2-4-21(22)23(28)27(24)15-14-18-10-12-20(13-11-18)32(25,29)30/h2-13H,14-16H2,1H3,(H2,25,29,30)/f/h25H2
InChI_3D	1S/C24H23N3O3S2/c1-17-6-8-19(9-7-17)16-31-24-26-22-5-3-2-4-21(22)23(28)27(24)15-14-18-10-12-20(13-11-18)32(25,29)30/h2-13H,14-16H2,1H3,(H2,25,29,30)
AuxInfo	1/1/N:21,1,2,3,10,4,5,6,7,8,9,11,12,22,24,23,14,15,16,18,13,17,19,20,27,25,26,28,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;d3;s4d5;s8d9;s6d7;d10s13;s11d12;s13;;s14;s15;s16;s22;s17d20;s19s20s24;;d19;;;s20s23;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;/rC:;0,1.0056,0;.8679,-.4977,0;5.2058,5.0213,0;3.4708,5.0208,0;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;4.3381,5.5186,0;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;4.3378,6.5186,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6383,5.2721,0;3.038,5.2713,0;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;4.8378,6.5187,0;3.8378,6.5184,0;4.3376,7.0186,0;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	CHEMBL5199486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199486.sdf