CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107574 (8084)

Formula C₂₀H₁₇N₃O₄S

MW 395.43

InChIKey HZFREDAEPHMBSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.568

PSA 106.61

MR 104.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.67345

PM7_Total_Energy_ev -4599.15486

PM7_Electronic_Energy_ev -38630.7895

PM7_Dipole_Debye 7.55975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 346.03

PM7_COSMO_Volue_cubic_ang 448.35

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 3.1175530962747944

OPENEYE_Name ~{N}-(3,4-dimethylisoxazol-5-yl)-2-(4-oxazol-5-ylphenyl)benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2)c3cnco3)S(=O)(=O)Nc4c(c(no4)C)C

Canonical_SMILES Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1ocnc1

InChI 1/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-21-12-26-18/h3-12,23H,1-2H3

InChI_3D 1S/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-21-12-26-18/h3-12,23H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,8,4,5,6,7,9,10,14,17,11,12,13,16,15,18,21,22,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;s6d7;d3s11;;d8s13;d9s12;s14;d14;s14;s17;s9d10;d17;s18;;;s10s16;s18s22;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;/rC:-6.5305,2.0547,0;-6.7445,3.0316,0;-5.5792,1.7461,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;-5.9997,3.7067,0;;1.3131,.9519,0;-3.1699,1.8811,0;-1.2577,1.2606,0;-4.8345,2.4212,0;-3.1014,6.4689,0;-5.0409,3.4049,0;-.3065,.9519,0;-3.6047,7.3347,0;-3.7703,5.7256,0;-2.1067,6.3659,0;-3.1996,8.249,0;1.0014,0,0;-4.5843,7.126,0;-3.5591,4.7481,0;-3.6284,3.3356,0;-4.9716,4.8174,0;.5007,1.5426,0;-4.6868,6.1266,0;-4.3,4.0765,0;-6.9009,1.7189,0;-7.2207,3.1838,0;-5.4744,1.2572,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-6.1067,4.1951,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.0553,6.8633,0;-2.1582,5.8686,0;-1.6094,6.3145,0;-3.6567,8.4516,0;-2.7424,8.0464,0;-2.997,8.7061,0;-3.0831,4.5952,0;

Duplicates CHEMBL107574

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.sdf

Formula	C₂₀H₁₇N₃O₄S
MW	395.43
InChIKey	HZFREDAEPHMBSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.568
PSA	106.61
MR	104.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.67345
PM7_Total_Energy_ev	-4599.15486
PM7_Electronic_Energy_ev	-38630.7895
PM7_Dipole_Debye	7.55975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	346.03
PM7_COSMO_Volue_cubic_ang	448.35
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	3.1175530962747944
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-(4-oxazol-5-ylphenyl)benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)c3cnco3)S(=O)(=O)Nc4c(c(no4)C)C
Canonical_SMILES	Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1ocnc1
InChI	1/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-21-12-26-18/h3-12,23H,1-2H3
InChI_3D	1S/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-21-12-26-18/h3-12,23H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,8,4,5,6,7,9,10,14,17,11,12,13,16,15,18,21,22,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;s6d7;d3s11;;d8s13;d9s12;s14;d14;s14;s17;s9d10;d17;s18;;;s10s16;s18s22;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;/rC:-6.5305,2.0547,0;-6.7445,3.0316,0;-5.5792,1.7461,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;-5.9997,3.7067,0;;1.3131,.9519,0;-3.1699,1.8811,0;-1.2577,1.2606,0;-4.8345,2.4212,0;-3.1014,6.4689,0;-5.0409,3.4049,0;-.3065,.9519,0;-3.6047,7.3347,0;-3.7703,5.7256,0;-2.1067,6.3659,0;-3.1996,8.249,0;1.0014,0,0;-4.5843,7.126,0;-3.5591,4.7481,0;-3.6284,3.3356,0;-4.9716,4.8174,0;.5007,1.5426,0;-4.6868,6.1266,0;-4.3,4.0765,0;-6.9009,1.7189,0;-7.2207,3.1838,0;-5.4744,1.2572,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-6.1067,4.1951,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.0553,6.8633,0;-2.1582,5.8686,0;-1.6094,6.3145,0;-3.6567,8.4516,0;-2.7424,8.0464,0;-2.997,8.7061,0;-3.0831,4.5952,0;
Duplicates	CHEMBL107574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107574.sdf