CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187288 (2529182)

Formula C₂₀H₂₁N₃O₄S₂

MW 431.52

InChIKey DLIVSTKLNFETAP-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

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 3.64

logP 4.7611

PSA 139.21

MR 113.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.55504

PM7_Total_Energy_ev -4832.08283

PM7_Electronic_Energy_ev -38251.99417

PM7_Dipole_Debye 6.02062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 422.28

PM7_COSMO_Volue_cubic_ang 483.89

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.098777777777778

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

SMILES c1ccc(c(c1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C)OC

Canonical_SMILES COc1ccccc1c1ccc(cc1)CC(=O)N(c1nc(c(s1)S(=O)(=O)N)C)C

InChI 1/C20H21N3O4S2/c1-13-19(29(21,25)26)28-20(22-13)23(2)18(24)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)27-3/h4-11H,12H2,1-3H3,(H2,21,25,26)/f/h21H2

InChI_3D 1S/C20H21N3O4S2/c1-13-19(29(21,25)26)28-20(22-13)23(2)18(24)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)27-3/h4-11H,12H2,1-3H3,(H2,21,25,26)

AuxInfo 1/1/N:17,18,19,1,2,3,8,6,7,4,5,20,13,11,9,10,12,16,14,15,22,21,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;d13;;;s13;;;s11s16;s13d15;;s15s16s18;d16;;;s12s19;s14s15;s14s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:2.4975,-5.9593,0;1.5479,-6.2726,0;2.7067,-4.9814,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;.7998,-5.6012,0;2.1678,-3.3321,0;1.9586,-4.31,0;2.5884,-1.3662,0;1.0013,-4.6165,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;-.6935,-4.2591,0;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;.2571,-3.9486,0;.5007,1.5426,0;-1.2577,1.2606,0;2.8696,-6.2933,0;1.4454,-6.762,0;3.1822,-4.8268,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;.3249,-5.7579,0;-.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;-.5382,-4.7344,0;-.8487,-3.7839,0;-1.1687,-4.4144,0;2.3087,-.2837,0;3.2865,-.4929,0;-2.313,2.0582,0;-2.5803,1.2345,0;

Duplicates CHEMBL5187288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.sdf

Formula	C₂₀H₂₁N₃O₄S₂
MW	431.52
InChIKey	DLIVSTKLNFETAP-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
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	3.64
logP	4.7611
PSA	139.21
MR	113.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.55504
PM7_Total_Energy_ev	-4832.08283
PM7_Electronic_Energy_ev	-38251.99417
PM7_Dipole_Debye	6.02062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	422.28
PM7_COSMO_Volue_cubic_ang	483.89
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.098777777777778
OPENEYE_Name	2-[4-(2-methoxyphenyl)phenyl]-~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)acetamide
SMILES	c1ccc(c(c1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C)OC
Canonical_SMILES	COc1ccccc1c1ccc(cc1)CC(=O)N(c1nc(c(s1)S(=O)(=O)N)C)C
InChI	1/C20H21N3O4S2/c1-13-19(29(21,25)26)28-20(22-13)23(2)18(24)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)27-3/h4-11H,12H2,1-3H3,(H2,21,25,26)/f/h21H2
InChI_3D	1S/C20H21N3O4S2/c1-13-19(29(21,25)26)28-20(22-13)23(2)18(24)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)27-3/h4-11H,12H2,1-3H3,(H2,21,25,26)
AuxInfo	1/1/N:17,18,19,1,2,3,8,6,7,4,5,20,13,11,9,10,12,16,14,15,22,21,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;d13;;;s13;;;s11s16;s13d15;;s15s16s18;d16;;;s12s19;s14s15;s14s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:2.4975,-5.9593,0;1.5479,-6.2726,0;2.7067,-4.9814,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;.7998,-5.6012,0;2.1678,-3.3321,0;1.9586,-4.31,0;2.5884,-1.3662,0;1.0013,-4.6165,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;-.6935,-4.2591,0;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;.2571,-3.9486,0;.5007,1.5426,0;-1.2577,1.2606,0;2.8696,-6.2933,0;1.4454,-6.762,0;3.1822,-4.8268,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;.3249,-5.7579,0;-.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;-.5382,-4.7344,0;-.8487,-3.7839,0;-1.1687,-4.4144,0;2.3087,-.2837,0;3.2865,-.4929,0;-2.313,2.0582,0;-2.5803,1.2345,0;
Duplicates	CHEMBL5187288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187288.sdf