CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105490 (5695)

Formula C₂₁H₂₄N₂O₃S

MW 384.49

InChIKey BWTQPWDURQZRKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 6.1115

PSA 80.58

MR 108.372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.68656

PM7_Total_Energy_ev -4336.62684

PM7_Electronic_Energy_ev -37966.72981

PM7_Dipole_Debye 5.55447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 366.27

PM7_COSMO_Volue_cubic_ang 473.07

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.75359670781893

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

SMILES c1ccc(c(c1)c2ccc(cc2)CC(C)C)S(=O)(=O)Nc3c(c(no3)C)C

Canonical_SMILES CC(Cc1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C)C

InChI 1/C21H24N2O3S/c1-14(2)13-17-9-11-18(12-10-17)19-7-5-6-8-20(19)27(24,25)23-21-15(3)16(4)22-26-21/h5-12,14,23H,13H2,1-4H3

InChI_3D 1S/C21H24N2O3S/c1-14(2)13-17-9-11-18(12-10-17)19-7-5-6-8-20(19)27(24,25)23-21-15(3)16(4)22-26-21/h5-12,14,23H,13H2,1-4H3

AuxInfo 1/0/N:18,19,16,17,1,2,3,8,6,7,4,5,20,21,12,14,11,9,10,13,15,22,23,24,25,26,27/E:(1,2)(9,10)(11,12)(24,25)/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;;d8s10;s12;d12;s12;s14;;;s11;s18s19s20;d14;s15;;;s15s22;s13s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:-4.4104,1.6114,0;-3.7431,.8665,0;-4.1045,2.5635,0;-1.6081,4.6474,0;-3.26,5.178,0;-1.3007,5.6044,0;-2.9525,6.135,0;-2.7599,1.0759,0;-2.5862,4.439,0;-3.1213,2.7729,0;-1.9713,6.3531,0;;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-.4076,7.9515,0;-1.0539,9.2094,0;-1.6655,7.3052,0;-1.3597,8.2573,0;1.3133,.9518,0;-1.2577,1.2604,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-1.466,2.2385,0;-4.8994,1.5072,0;-3.8981,.3912,0;-4.4397,2.9344,0;-1.2728,4.2765,0;-3.7485,5.0717,0;-.8116,5.7086,0;-3.2894,6.5045,0;-2.4263,.7035,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.5605,7.4754,0;-.2547,8.4275,0;.0684,7.7986,0;-.5778,9.0565,0;-1.5299,9.3623,0;-.901,9.6854,0;-2.1416,7.4581,0;-1.1895,7.1523,0;-1.8358,8.4102,0;-1.6291,.9257,0;

Duplicates CHEMBL105490

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.sdf

Formula	C₂₁H₂₄N₂O₃S
MW	384.49
InChIKey	BWTQPWDURQZRKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	6.1115
PSA	80.58
MR	108.372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.68656
PM7_Total_Energy_ev	-4336.62684
PM7_Electronic_Energy_ev	-37966.72981
PM7_Dipole_Debye	5.55447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	366.27
PM7_COSMO_Volue_cubic_ang	473.07
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.75359670781893
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-(4-isobutylphenyl)benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)CC(C)C)S(=O)(=O)Nc3c(c(no3)C)C
Canonical_SMILES	CC(Cc1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C)C
InChI	1/C21H24N2O3S/c1-14(2)13-17-9-11-18(12-10-17)19-7-5-6-8-20(19)27(24,25)23-21-15(3)16(4)22-26-21/h5-12,14,23H,13H2,1-4H3
InChI_3D	1S/C21H24N2O3S/c1-14(2)13-17-9-11-18(12-10-17)19-7-5-6-8-20(19)27(24,25)23-21-15(3)16(4)22-26-21/h5-12,14,23H,13H2,1-4H3
AuxInfo	1/0/N:18,19,16,17,1,2,3,8,6,7,4,5,20,21,12,14,11,9,10,13,15,22,23,24,25,26,27/E:(1,2)(9,10)(11,12)(24,25)/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;;d8s10;s12;d12;s12;s14;;;s11;s18s19s20;d14;s15;;;s15s22;s13s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:-4.4104,1.6114,0;-3.7431,.8665,0;-4.1045,2.5635,0;-1.6081,4.6474,0;-3.26,5.178,0;-1.3007,5.6044,0;-2.9525,6.135,0;-2.7599,1.0759,0;-2.5862,4.439,0;-3.1213,2.7729,0;-1.9713,6.3531,0;;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-.4076,7.9515,0;-1.0539,9.2094,0;-1.6655,7.3052,0;-1.3597,8.2573,0;1.3133,.9518,0;-1.2577,1.2604,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-1.466,2.2385,0;-4.8994,1.5072,0;-3.8981,.3912,0;-4.4397,2.9344,0;-1.2728,4.2765,0;-3.7485,5.0717,0;-.8116,5.7086,0;-3.2894,6.5045,0;-2.4263,.7035,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.5605,7.4754,0;-.2547,8.4275,0;.0684,7.7986,0;-.5778,9.0565,0;-1.5299,9.3623,0;-.901,9.6854,0;-2.1416,7.4581,0;-1.1895,7.1523,0;-1.8358,8.4102,0;-1.6291,.9257,0;
Duplicates	CHEMBL105490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105490.sdf