CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106909 (7332)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey XOPZEZAYWQXOFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.0977

PSA 67.88

MR 107.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.73846

PM7_Total_Energy_ev -4310.10705

PM7_Electronic_Energy_ev -35103.26188

PM7_Dipole_Debye 8.10917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 394.37

PM7_COSMO_Volue_cubic_ang 459.5

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.5742544930875577

OPENEYE_Name ~{N}-(3-benzyloxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)COc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)OCc1ccccc1)Cc1cccnc1

InChI 1/C21H22N2O3S/c1-2-27(24,25)23(16-19-10-7-13-22-15-19)20-11-6-12-21(14-20)26-17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3

InChI_3D 1S/C21H22N2O3S/c1-2-27(24,25)23(16-19-10-7-13-22-15-19)20-11-6-12-21(14-20)26-17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,14,15,16,17,22,23,24,25,26,27/E:(4,5)(8,9)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;s4;;s5;;d6s7;s8d13;s9d11;d10s11;;s15;s14;s18;d12s13;s16s19;;;s17s20;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.4686,4.8733,0;7.6055,5.3783,0;8.4686,3.8732,0;5.8499,.3628,0;-.8675,.4975,0;6.7335,4.8782,0;7.5966,3.3732,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;6.7246,3.8731,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;2.5937,-3.505,0;1.7328,-.0038,0;5.8572,3.3756,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9897,2.8782,0;2.5966,-1.505,0;8.9023,5.122,0;7.6077,5.8783,0;8.9013,3.6226,0;6.2818,.1109,0;-1.3001,.2469,0;6.3019,5.1308,0;7.5967,2.8732,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;5.6084,3.8094,0;6.1059,2.9419,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL106909

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	XOPZEZAYWQXOFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.0977
PSA	67.88
MR	107.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.73846
PM7_Total_Energy_ev	-4310.10705
PM7_Electronic_Energy_ev	-35103.26188
PM7_Dipole_Debye	8.10917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	394.37
PM7_COSMO_Volue_cubic_ang	459.5
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.5742544930875577
OPENEYE_Name	~{N}-(3-benzyloxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)COc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)OCc1ccccc1)Cc1cccnc1
InChI	1/C21H22N2O3S/c1-2-27(24,25)23(16-19-10-7-13-22-15-19)20-11-6-12-21(14-20)26-17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChI_3D	1S/C21H22N2O3S/c1-2-27(24,25)23(16-19-10-7-13-22-15-19)20-11-6-12-21(14-20)26-17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,14,15,16,17,22,23,24,25,26,27/E:(4,5)(8,9)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;s4;;s5;;d6s7;s8d13;s9d11;d10s11;;s15;s14;s18;d12s13;s16s19;;;s17s20;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.4686,4.8733,0;7.6055,5.3783,0;8.4686,3.8732,0;5.8499,.3628,0;-.8675,.4975,0;6.7335,4.8782,0;7.5966,3.3732,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;6.7246,3.8731,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;2.5937,-3.505,0;1.7328,-.0038,0;5.8572,3.3756,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9897,2.8782,0;2.5966,-1.505,0;8.9023,5.122,0;7.6077,5.8783,0;8.9013,3.6226,0;6.2818,.1109,0;-1.3001,.2469,0;6.3019,5.1308,0;7.5967,2.8732,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;5.6084,3.8094,0;6.1059,2.9419,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL106909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106909.sdf