CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198187 (2541100)

Formula C₂₅H₂₃FN₄O₄S₂

MW 526.6

InChIKey ZUUWBGNPXJEUKC-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 5.0062

PSA 157.83

MR 136.335

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.84787

PM7_Total_Energy_ev -6126.28093

PM7_Electronic_Energy_ev -58281.89333

PM7_Dipole_Debye 8.09444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 429.28

PM7_COSMO_Volue_cubic_ang 604.56

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.5616211768407804

OPENEYE_Name ~{N}-[(4-fluorophenyl)methyl]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NCc3ccc(cc3)F)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(NCc1ccc(cc1)F)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C25H23FN4O4S2/c26-19-9-5-18(6-10-19)15-28-23(31)16-35-25-29-22-4-2-1-3-21(22)24(32)30(25)14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H,28,31)(H2,27,33,34)/f/h28H,27H2

InChI_3D 1S/C25H23FN4O4S2/c26-19-9-5-18(6-10-19)15-28-23(31)16-35-25-29-22-4-2-1-3-21(22)24(32)30(25)14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H,28,31)(H2,27,33,34)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,10,11,12,22,25,23,24,14,15,17,18,13,16,21,19,20,34,28,29,26,27,31,30,32,33,35,36/E:(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s6d7;s4d5;d8s13;s9d10;s11d12;s13;;;s14;s15;s21;s22;s16d20;s19s20s25;;s21s23;d19;d21;;;s17;s20s24;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6043,6.5051,0;4.3393,6.5057,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;2.604,7.5103,0;4.339,7.5109,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;3.4719,6.0079,0;1.7358,1.0056,0;3.4713,8.0183,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;3.4723,5.0079,0;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;3.471,9.0183,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;2.1717,6.2544,0;4.772,6.2552,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;2.1701,7.7589,0;4.7726,7.7597,0;6.9388,-3.5006,0;8.2402,-1.2469,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.9723,5.0081,0;2.9723,5.0077,0;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 CHEMBL5198187

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.sdf

Formula	C₂₅H₂₃FN₄O₄S₂
MW	526.6
InChIKey	ZUUWBGNPXJEUKC-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	5.0062
PSA	157.83
MR	136.335
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.84787
PM7_Total_Energy_ev	-6126.28093
PM7_Electronic_Energy_ev	-58281.89333
PM7_Dipole_Debye	8.09444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	429.28
PM7_COSMO_Volue_cubic_ang	604.56
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.5616211768407804
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NCc3ccc(cc3)F)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(NCc1ccc(cc1)F)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C25H23FN4O4S2/c26-19-9-5-18(6-10-19)15-28-23(31)16-35-25-29-22-4-2-1-3-21(22)24(32)30(25)14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H,28,31)(H2,27,33,34)/f/h28H,27H2
InChI_3D	1S/C25H23FN4O4S2/c26-19-9-5-18(6-10-19)15-28-23(31)16-35-25-29-22-4-2-1-3-21(22)24(32)30(25)14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H,28,31)(H2,27,33,34)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,10,11,12,22,25,23,24,14,15,17,18,13,16,21,19,20,34,28,29,26,27,31,30,32,33,35,36/E:(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s6d7;s4d5;d8s13;s9d10;s11d12;s13;;;s14;s15;s21;s22;s16d20;s19s20s25;;s21s23;d19;d21;;;s17;s20s24;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6043,6.5051,0;4.3393,6.5057,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;2.604,7.5103,0;4.339,7.5109,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;3.4719,6.0079,0;1.7358,1.0056,0;3.4713,8.0183,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;3.4723,5.0079,0;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;3.471,9.0183,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;2.1717,6.2544,0;4.772,6.2552,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;2.1701,7.7589,0;4.7726,7.7597,0;6.9388,-3.5006,0;8.2402,-1.2469,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.9723,5.0081,0;2.9723,5.0077,0;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	CHEMBL5198187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198187.sdf