CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198282 (2541196)

Formula C₂₀H₂₀FN₃O₄S₂

MW 449.52

InChIKey WVLPPKULWAXIMX-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.9002

PSA 139.21

MR 113.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.79822

PM7_Total_Energy_ev -5284.26597

PM7_Electronic_Energy_ev -40655.07412

PM7_Dipole_Debye 5.43768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 429.76

PM7_COSMO_Volue_cubic_ang 493.34

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.166719373921617

OPENEYE_Name 2-[4-(5-fluoro-2-methoxy-phenyl)phenyl]-~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)acetamide

SMILES c1cc(ccc1c2cc(ccc2OC)F)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C

Canonical_SMILES COc1ccc(cc1c1ccc(cc1)CC(=O)N(c1nc(c(s1)S(=O)(=O)N)C)C)F

InChI 1/C20H20FN3O4S2/c1-12-19(30(22,26)27)29-20(23-12)24(2)18(25)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)28-3/h4-9,11H,10H2,1-3H3,(H2,22,26,27)/f/h22H2

InChI_3D 1S/C20H20FN3O4S2/c1-12-19(30(22,26)27)29-20(23-12)24(2)18(25)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)28-3/h4-9,11H,10H2,1-3H3,(H2,22,26,27)

AuxInfo 1/1/N:17,18,19,3,4,1,2,6,5,20,7,13,10,8,12,9,11,16,14,15,28,22,21,23,24,25,26,27,29,30/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d9;s6d7;;d13;;;s13;;;s10s16;s13d15;;s15s16s18;d16;;;s11s19;s12;s14s15;s14s22d25d26;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:3.1202,-3.0271,0;1.4236,-2.6641,0;3.3305,-2.0442,0;1.6339,-1.6812,0;2.4949,-5.96,0;1.539,-6.2707,0;1.0026,-4.6207,0;2.1678,-3.3321,0;1.9586,-4.31,0;2.5884,-1.3662,0;2.6999,-4.9812,0;.788,-5.6027,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;4.3941,-5.3411,0;2.7976,-.3883,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;3.6509,-4.6721,0;-.163,-5.9118,0;.5007,1.5426,0;-1.2577,1.2606,0;3.4908,-3.3627,0;.9481,-2.8187,0;3.8067,-1.8917,0;1.2618,-1.3472,0;2.867,-6.294,0;1.4365,-6.7601,0;.632,-4.2851,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;4.0596,-5.7127,0;4.7287,-4.9695,0;4.7658,-5.6756,0;3.2865,-.4929,0;2.3087,-.2837,0;-2.313,2.0582,0;-2.5803,1.2345,0;

Duplicates CHEMBL5198282

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.sdf

Formula	C₂₀H₂₀FN₃O₄S₂
MW	449.52
InChIKey	WVLPPKULWAXIMX-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.9002
PSA	139.21
MR	113.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.79822
PM7_Total_Energy_ev	-5284.26597
PM7_Electronic_Energy_ev	-40655.07412
PM7_Dipole_Debye	5.43768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	429.76
PM7_COSMO_Volue_cubic_ang	493.34
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.166719373921617
OPENEYE_Name	2-[4-(5-fluoro-2-methoxy-phenyl)phenyl]-~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)acetamide
SMILES	c1cc(ccc1c2cc(ccc2OC)F)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C
Canonical_SMILES	COc1ccc(cc1c1ccc(cc1)CC(=O)N(c1nc(c(s1)S(=O)(=O)N)C)C)F
InChI	1/C20H20FN3O4S2/c1-12-19(30(22,26)27)29-20(23-12)24(2)18(25)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)28-3/h4-9,11H,10H2,1-3H3,(H2,22,26,27)/f/h22H2
InChI_3D	1S/C20H20FN3O4S2/c1-12-19(30(22,26)27)29-20(23-12)24(2)18(25)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)28-3/h4-9,11H,10H2,1-3H3,(H2,22,26,27)
AuxInfo	1/1/N:17,18,19,3,4,1,2,6,5,20,7,13,10,8,12,9,11,16,14,15,28,22,21,23,24,25,26,27,29,30/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d9;s6d7;;d13;;;s13;;;s10s16;s13d15;;s15s16s18;d16;;;s11s19;s12;s14s15;s14s22d25d26;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:3.1202,-3.0271,0;1.4236,-2.6641,0;3.3305,-2.0442,0;1.6339,-1.6812,0;2.4949,-5.96,0;1.539,-6.2707,0;1.0026,-4.6207,0;2.1678,-3.3321,0;1.9586,-4.31,0;2.5884,-1.3662,0;2.6999,-4.9812,0;.788,-5.6027,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;4.3941,-5.3411,0;2.7976,-.3883,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;3.6509,-4.6721,0;-.163,-5.9118,0;.5007,1.5426,0;-1.2577,1.2606,0;3.4908,-3.3627,0;.9481,-2.8187,0;3.8067,-1.8917,0;1.2618,-1.3472,0;2.867,-6.294,0;1.4365,-6.7601,0;.632,-4.2851,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;4.0596,-5.7127,0;4.7287,-4.9695,0;4.7658,-5.6756,0;3.2865,-.4929,0;2.3087,-.2837,0;-2.313,2.0582,0;-2.5803,1.2345,0;
Duplicates	CHEMBL5198282
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198282.sdf