CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196502 (2539297)

Formula C₁₉H₂₁N₃O₇S₂

MW 467.51

InChIKey LUTFNOSMPWQWMM-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.8895

PSA 176.52

MR 112.105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.27508

PM7_Total_Energy_ev -5596.41156

PM7_Electronic_Energy_ev -44717.6604

PM7_Dipole_Debye 7.18388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 439.3

PM7_COSMO_Volue_cubic_ang 501.98

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.6062894471093156

OPENEYE_Name methyl ~{N}-[2-[[4-(tetrahydropyran-4-ylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)NC3CCOCC3

Canonical_SMILES COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)NC1CCOCC1

InChI 1/C19H21N3O7S2/c1-28-19(25)21-17(24)15-8-11-30-18(15)20-16(23)12-2-4-14(5-3-12)31(26,27)22-13-6-9-29-10-7-13/h2-5,8,11,13,22H,6-7,9-10H2,1H3,(H,20,23)(H,21,24,25)/f/h20-21H

InChI_3D 1S/C19H21N3O7S2/c1-28-19(25)21-17(24)15-8-11-30-18(15)20-16(23)12-2-4-14(5-3-12)31(26,27)22-13-6-9-29-10-7-13/h2-5,8,11,13,22H,6-7,9-10H2,1H3,(H,20,23)(H,21,24,25)

AuxInfo 1/1/N:19,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,20,21,22,23,24,25,26,27,29,28,30,31/E:(2,3)(4,5)(6,7)(9,10)(26,27)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;s10s11;s12s13;s18;d11;d12;d13;;;s16s17;s13s19;s6s10;s9s22d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:-1.3775,-3.7691,0;.2523,-4.364,0;-1.0328,-2.8248,0;.597,-3.4198,0;-.8349,-8.8002,0;-1.7737,-8.4561,0;-.7332,-4.5339,0;-.2186,-8.0107,0;-.0438,-2.6454,0;-.777,-7.1793,0;-1.0762,-5.4732,0;.7807,-8.0464,0;2.3107,-7.2344,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.7788,-8.1534,0;-.4341,-6.2399,0;1.3113,-7.1987,0;.642,-.7667,0;-2.0611,-5.6459,0;1.2495,-8.9297,0;2.8413,-6.3868,0;-.6402,-1.3631,0;1.2385,-2.049,0;0,2.0104,0;2.7795,-8.1177,0;-1.7427,-7.4562,0;.2991,-1.706,0;-1.8699,-3.8561,0;.5727,-4.7478,0;-1.355,-2.4424,0;1.0897,-3.3349,0;-.6975,-9.2809,0;-2.188,-8.7361,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.761,-8.6531,0;3.7967,-7.6537,0;4.2785,-8.1712,0;.0584,-6.1536,0;1.0769,-6.7571,0;1.1345,-.6803,0;

Duplicates CHEMBL5196502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.sdf

Formula	C₁₉H₂₁N₃O₇S₂
MW	467.51
InChIKey	LUTFNOSMPWQWMM-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.8895
PSA	176.52
MR	112.105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.27508
PM7_Total_Energy_ev	-5596.41156
PM7_Electronic_Energy_ev	-44717.6604
PM7_Dipole_Debye	7.18388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	439.3
PM7_COSMO_Volue_cubic_ang	501.98
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.6062894471093156
OPENEYE_Name	methyl ~{N}-[2-[[4-(tetrahydropyran-4-ylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)NC3CCOCC3
Canonical_SMILES	COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)NC1CCOCC1
InChI	1/C19H21N3O7S2/c1-28-19(25)21-17(24)15-8-11-30-18(15)20-16(23)12-2-4-14(5-3-12)31(26,27)22-13-6-9-29-10-7-13/h2-5,8,11,13,22H,6-7,9-10H2,1H3,(H,20,23)(H,21,24,25)/f/h20-21H
InChI_3D	1S/C19H21N3O7S2/c1-28-19(25)21-17(24)15-8-11-30-18(15)20-16(23)12-2-4-14(5-3-12)31(26,27)22-13-6-9-29-10-7-13/h2-5,8,11,13,22H,6-7,9-10H2,1H3,(H,20,23)(H,21,24,25)
AuxInfo	1/1/N:19,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,20,21,22,23,24,25,26,27,29,28,30,31/E:(2,3)(4,5)(6,7)(9,10)(26,27)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;s10s11;s12s13;s18;d11;d12;d13;;;s16s17;s13s19;s6s10;s9s22d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:-1.3775,-3.7691,0;.2523,-4.364,0;-1.0328,-2.8248,0;.597,-3.4198,0;-.8349,-8.8002,0;-1.7737,-8.4561,0;-.7332,-4.5339,0;-.2186,-8.0107,0;-.0438,-2.6454,0;-.777,-7.1793,0;-1.0762,-5.4732,0;.7807,-8.0464,0;2.3107,-7.2344,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.7788,-8.1534,0;-.4341,-6.2399,0;1.3113,-7.1987,0;.642,-.7667,0;-2.0611,-5.6459,0;1.2495,-8.9297,0;2.8413,-6.3868,0;-.6402,-1.3631,0;1.2385,-2.049,0;0,2.0104,0;2.7795,-8.1177,0;-1.7427,-7.4562,0;.2991,-1.706,0;-1.8699,-3.8561,0;.5727,-4.7478,0;-1.355,-2.4424,0;1.0897,-3.3349,0;-.6975,-9.2809,0;-2.188,-8.7361,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.761,-8.6531,0;3.7967,-7.6537,0;4.2785,-8.1712,0;.0584,-6.1536,0;1.0769,-6.7571,0;1.1345,-.6803,0;
Duplicates	CHEMBL5196502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196502.sdf