CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194714 (2537348)

Formula C₂₅H₂₃ClN₄O₅S

MW 526.99

InChIKey JGLIJXJNARHWBK-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 7.135

PSA 122.15

MR 138.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.89167

PM7_Total_Energy_ev -6043.49378

PM7_Electronic_Energy_ev -54209.60765

PM7_Dipole_Debye 10.04556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 487.77

PM7_COSMO_Volue_cubic_ang 596.25

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.0798460369713854

OPENEYE_Name 1-[4-(4-chloro-3-methyl-phenyl)-2-methoxy-phenyl]-1-[4-(isoxazol-3-ylsulfamoyl)phenyl]-3-methyl-urea

SMILES c1cc(c(cc1c2ccc(c(c2)C)Cl)OC)N(c3ccc(cc3)S(=O)(=O)Nc4ccon4)C(=O)NC

Canonical_SMILES CNC(=O)N(c1ccc(cc1OC)c1ccc(c(c1)C)Cl)c1ccc(cc1)S(=O)(=O)Nc1ccon1

InChI 1/C25H23ClN4O5S/c1-16-14-17(4-10-21(16)26)18-5-11-22(23(15-18)34-3)30(25(31)27-2)19-6-8-20(9-7-19)36(32,33)29-24-12-13-35-28-24/h4-15H,1-3H3,(H,27,31)(H,28,29)/f/h27,29H

InChI_3D 1S/C25H23ClN4O5S/c1-16-14-17(4-10-21(16)26)18-5-11-22(23(15-18)34-3)30(25(31)27-2)19-6-8-20(9-7-19)36(32,33)29-24-12-13-35-28-24/h4-15H,1-3H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:23,24,25,2,1,4,5,6,7,8,3,9,12,10,11,15,13,14,16,19,20,17,18,21,22,36,28,26,27,29,30,31,32,34,33,35/E:(6,7)(8,9)(32,33)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;;d9;s2d10;s1d11s13;s10;s4d5;s3;s11d17;s6d7;s8d15;s9;;s15;;;d21;s21;s22s24;s16s17s22;d22;;;s12s26;s18s25;s19s27d31d32;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:7.5413,2.4238,0;8.3464,4.2533,0;7.1335,1.5107,0;5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;8.7523,5.1729,0;;9.9337,3.5526,0;9.1276,1.7208,0;-.3065,.9518,0;8.9391,3.4478,0;8.5353,2.533,0;10.3396,4.4722,0;5.5772,-.3953,0;7.7257,.6985,0;8.7258,.7994,0;3.5776,-.6031,0;9.751,5.287,0;1.0015,0,0;7.9047,-1.0242,0;11.3341,4.577,0;8.0837,-2.747,0;10.3093,.0977,0;1.3133,.9518,0;1.5883,-.8097,0;7.4968,-1.9373,0;7.3179,-.2145,0;8.8993,-.9209,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;9.315,-.0085,0;2.583,-.7064,0;10.1548,6.2019,0;7.2467,2.8278,0;7.8494,4.1987,0;6.6362,1.4583,0;5.466,-1.714,0;5.1974,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;8.456,5.5756,0;-.2944,-.4041,0;10.2283,3.1487,0;9.6246,1.7754,0;-.7821,1.1061,0;11.2817,5.0743,0;11.3865,4.0798,0;11.8313,4.6294,0;8.4885,-2.4536,0;7.6788,-3.0404,0;8.3771,-3.1519,0;10.2562,.5949,0;10.3624,-.3994,0;10.8065,.1509,0;1.3844,-1.2663,0;6.9995,-1.989,0;

Duplicates CHEMBL5194714

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.sdf

Formula	C₂₅H₂₃ClN₄O₅S
MW	526.99
InChIKey	JGLIJXJNARHWBK-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	7.135
PSA	122.15
MR	138.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.89167
PM7_Total_Energy_ev	-6043.49378
PM7_Electronic_Energy_ev	-54209.60765
PM7_Dipole_Debye	10.04556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	487.77
PM7_COSMO_Volue_cubic_ang	596.25
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.0798460369713854
OPENEYE_Name	1-[4-(4-chloro-3-methyl-phenyl)-2-methoxy-phenyl]-1-[4-(isoxazol-3-ylsulfamoyl)phenyl]-3-methyl-urea
SMILES	c1cc(c(cc1c2ccc(c(c2)C)Cl)OC)N(c3ccc(cc3)S(=O)(=O)Nc4ccon4)C(=O)NC
Canonical_SMILES	CNC(=O)N(c1ccc(cc1OC)c1ccc(c(c1)C)Cl)c1ccc(cc1)S(=O)(=O)Nc1ccon1
InChI	1/C25H23ClN4O5S/c1-16-14-17(4-10-21(16)26)18-5-11-22(23(15-18)34-3)30(25(31)27-2)19-6-8-20(9-7-19)36(32,33)29-24-12-13-35-28-24/h4-15H,1-3H3,(H,27,31)(H,28,29)/f/h27,29H
InChI_3D	1S/C25H23ClN4O5S/c1-16-14-17(4-10-21(16)26)18-5-11-22(23(15-18)34-3)30(25(31)27-2)19-6-8-20(9-7-19)36(32,33)29-24-12-13-35-28-24/h4-15H,1-3H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:23,24,25,2,1,4,5,6,7,8,3,9,12,10,11,15,13,14,16,19,20,17,18,21,22,36,28,26,27,29,30,31,32,34,33,35/E:(6,7)(8,9)(32,33)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;;d9;s2d10;s1d11s13;s10;s4d5;s3;s11d17;s6d7;s8d15;s9;;s15;;;d21;s21;s22s24;s16s17s22;d22;;;s12s26;s18s25;s19s27d31d32;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:7.5413,2.4238,0;8.3464,4.2533,0;7.1335,1.5107,0;5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;8.7523,5.1729,0;;9.9337,3.5526,0;9.1276,1.7208,0;-.3065,.9518,0;8.9391,3.4478,0;8.5353,2.533,0;10.3396,4.4722,0;5.5772,-.3953,0;7.7257,.6985,0;8.7258,.7994,0;3.5776,-.6031,0;9.751,5.287,0;1.0015,0,0;7.9047,-1.0242,0;11.3341,4.577,0;8.0837,-2.747,0;10.3093,.0977,0;1.3133,.9518,0;1.5883,-.8097,0;7.4968,-1.9373,0;7.3179,-.2145,0;8.8993,-.9209,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;9.315,-.0085,0;2.583,-.7064,0;10.1548,6.2019,0;7.2467,2.8278,0;7.8494,4.1987,0;6.6362,1.4583,0;5.466,-1.714,0;5.1974,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;8.456,5.5756,0;-.2944,-.4041,0;10.2283,3.1487,0;9.6246,1.7754,0;-.7821,1.1061,0;11.2817,5.0743,0;11.3865,4.0798,0;11.8313,4.6294,0;8.4885,-2.4536,0;7.6788,-3.0404,0;8.3771,-3.1519,0;10.2562,.5949,0;10.3624,-.3994,0;10.8065,.1509,0;1.3844,-1.2663,0;6.9995,-1.989,0;
Duplicates	CHEMBL5194714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194714.sdf