CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104296 (4445)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey CLWGKJWYXFQQHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

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 3.78

logP 5.311

PSA 67.88

MR 103.218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.0314

PM7_Total_Energy_ev -4160.19925

PM7_Electronic_Energy_ev -33193.5323

PM7_Dipole_Debye 7.62416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 367.6

PM7_COSMO_Volue_cubic_ang 437.55

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.6416332269297738

OPENEYE_Name ~{N}-(4-phenoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1ccc(cc1)Oc1ccccc1)Cc1cccnc1

InChI 1/C20H20N2O3S/c1-2-26(23,24)22(16-17-7-6-14-21-15-17)18-10-12-20(13-11-18)25-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3

InChI_3D 1S/C20H20N2O3S/c1-2-26(23,24)22(16-17-7-6-14-21-15-17)18-10-12-20(13-11-18)25-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3

AuxInfo 1/0/N:18,20,1,2,3,4,5,8,9,6,7,10,11,12,13,19,14,15,16,17,21,22,23,24,25,26/E:(4,5)(8,9)(10,11)(12,13)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s5d13;s6d7;d8s9;s10d11;;s14;s18;d12s13;s15s19;;;s16s17;s20s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;/rC:6.7296,5.6296,0;5.8614,5.1334,0;7.5964,5.1308,0;-.8675,.4975,0;;4.9788,-.136,0;4.1135,1.3678,0;5.8599,4.1282,0;7.5949,4.1256,0;5.85,.3653,0;4.9847,1.8692,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;6.7267,3.6192,0;5.8574,1.3705,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.7242,1.8692,0;2.5966,-1.505,0;6.7304,6.1296,0;5.4291,5.3846,0;8.0294,5.3808,0;-1.3001,.2469,0;0,-.5,0;4.9773,-.636,0;3.6804,1.6178,0;5.4258,3.8801,0;8.0283,3.8763,0;6.2819,.1134,0;4.984,2.3692,0;-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;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	CLWGKJWYXFQQHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
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	3.78
logP	5.311
PSA	67.88
MR	103.218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.0314
PM7_Total_Energy_ev	-4160.19925
PM7_Electronic_Energy_ev	-33193.5323
PM7_Dipole_Debye	7.62416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	367.6
PM7_COSMO_Volue_cubic_ang	437.55
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.6416332269297738
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1ccc(cc1)Oc1ccccc1)Cc1cccnc1
InChI	1/C20H20N2O3S/c1-2-26(23,24)22(16-17-7-6-14-21-15-17)18-10-12-20(13-11-18)25-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3
InChI_3D	1S/C20H20N2O3S/c1-2-26(23,24)22(16-17-7-6-14-21-15-17)18-10-12-20(13-11-18)25-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3
AuxInfo	1/0/N:18,20,1,2,3,4,5,8,9,6,7,10,11,12,13,19,14,15,16,17,21,22,23,24,25,26/E:(4,5)(8,9)(10,11)(12,13)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s5d13;s6d7;d8s9;s10d11;;s14;s18;d12s13;s15s19;;;s16s17;s20s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;/rC:6.7296,5.6296,0;5.8614,5.1334,0;7.5964,5.1308,0;-.8675,.4975,0;;4.9788,-.136,0;4.1135,1.3678,0;5.8599,4.1282,0;7.5949,4.1256,0;5.85,.3653,0;4.9847,1.8692,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;6.7267,3.6192,0;5.8574,1.3705,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.7242,1.8692,0;2.5966,-1.505,0;6.7304,6.1296,0;5.4291,5.3846,0;8.0294,5.3808,0;-1.3001,.2469,0;0,-.5,0;4.9773,-.636,0;3.6804,1.6178,0;5.4258,3.8801,0;8.0283,3.8763,0;6.2819,.1134,0;4.984,2.3692,0;-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;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104296.sdf