CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193619 (2536126)

Formula C₂₅H₂₄N₄O₅S₂

MW 524.61

InChIKey XLIDKHYSMCDAHF-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.77

logP 4.8801

PSA 167.06

MR 139.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.2539

PM7_Total_Energy_ev -5968.88094

PM7_Electronic_Energy_ev -55045.48751

PM7_Dipole_Debye 8.31016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 470.83

PM7_COSMO_Volue_cubic_ang 582.45

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.646044987841124

OPENEYE_Name ~{N}-(4-methoxyphenyl)-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)OC)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C25H24N4O5S2/c1-34-19-10-8-18(9-11-19)27-23(30)16-35-25-28-22-5-3-2-4-21(22)24(31)29(25)15-14-17-6-12-20(13-7-17)36(26,32)33/h2-13H,14-16H2,1H3,(H,27,30)(H2,26,32,33)/f/h27H,26H2

InChI_3D 1S/C25H24N4O5S2/c1-34-19-10-8-18(9-11-19)27-23(30)16-35-25-28-22-5-3-2-4-21(22)24(31)29(25)15-14-17-6-12-20(13-7-17)36(26,32)33/h2-13H,14-16H2,1H3,(H,27,30)(H2,26,32,33)

AuxInfo 1/1/N:22,1,2,3,6,4,5,7,8,9,10,11,12,23,25,24,14,16,17,18,13,15,21,19,20,28,29,26,27,31,30,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;d7;s8;d4;s5;d3;s4d5;d6s13;s7d8;s9d10;s11d12;s13;;;;s14;s21;s23;s15d20;s19s20s25;;s16s21;d19;d21;;;s17s22;s20s24;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/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;2.6043,6.5103,0;4.3393,6.5109,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;3.4723,5.0079,0;3.4716,7.0183,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;2.6051,8.518,0;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;3.4713,8.0183,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.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;2.1705,6.7589,0;4.773,6.7597,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.3553,8.0849,0;2.855,8.9511,0;2.172,8.7679,0;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 CHEMBL5193619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.sdf

Formula	C₂₅H₂₄N₄O₅S₂
MW	524.61
InChIKey	XLIDKHYSMCDAHF-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.77
logP	4.8801
PSA	167.06
MR	139.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.2539
PM7_Total_Energy_ev	-5968.88094
PM7_Electronic_Energy_ev	-55045.48751
PM7_Dipole_Debye	8.31016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	470.83
PM7_COSMO_Volue_cubic_ang	582.45
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.646044987841124
OPENEYE_Name	~{N}-(4-methoxyphenyl)-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)OC)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C25H24N4O5S2/c1-34-19-10-8-18(9-11-19)27-23(30)16-35-25-28-22-5-3-2-4-21(22)24(31)29(25)15-14-17-6-12-20(13-7-17)36(26,32)33/h2-13H,14-16H2,1H3,(H,27,30)(H2,26,32,33)/f/h27H,26H2
InChI_3D	1S/C25H24N4O5S2/c1-34-19-10-8-18(9-11-19)27-23(30)16-35-25-28-22-5-3-2-4-21(22)24(31)29(25)15-14-17-6-12-20(13-7-17)36(26,32)33/h2-13H,14-16H2,1H3,(H,27,30)(H2,26,32,33)
AuxInfo	1/1/N:22,1,2,3,6,4,5,7,8,9,10,11,12,23,25,24,14,16,17,18,13,15,21,19,20,28,29,26,27,31,30,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;d7;s8;d4;s5;d3;s4d5;d6s13;s7d8;s9d10;s11d12;s13;;;;s14;s21;s23;s15d20;s19s20s25;;s16s21;d19;d21;;;s17s22;s20s24;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/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;2.6043,6.5103,0;4.3393,6.5109,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;3.4723,5.0079,0;3.4716,7.0183,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;2.6051,8.518,0;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;3.4713,8.0183,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.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;2.1705,6.7589,0;4.773,6.7597,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.3553,8.0849,0;2.855,8.9511,0;2.172,8.7679,0;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	CHEMBL5193619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193619.sdf