CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105065_s0 (5265)

Formula C₂₂H₂₄N₂O₂S

MW 380.5

InChIKey CLFOEABOGBHCIT-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.6705

PSA 58.65

MR 110.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.77097

PM7_Total_Energy_ev -4165.17593

PM7_Electronic_Energy_ev -36315.48402

PM7_Dipole_Debye 3.04597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 374.56

PM7_COSMO_Volue_cubic_ang 479.02

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.5260618932038836

OPENEYE_Name ~{N}-[3-[(1~{R})-1-phenylethyl]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)C(c2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC)C

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)[C@@H](c1ccccc1)C)Cc1cccnc1

InChI 1/C22H24N2O2S/c1-3-27(25,26)24(17-19-9-8-14-23-16-19)22-13-7-12-21(15-22)18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3

InChI_3D 1S/C22H24N2O2S/c1-3-27(25,26)24(17-19-9-8-14-23-16-19)22-13-7-12-21(15-22)18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:18,19,21,1,2,3,4,5,9,6,7,8,10,12,11,13,20,22,16,14,15,17,23,24,25,26,27/E:(5,6)(10,11)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;;s16;s18;s14s15s19;d12s13;s17s20;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:8.225,-6.5382,0;7.3589,-7.0382,0;8.2308,-5.5382,0;1.7259,-3.7666,0;-.8675,.4975,0;6.4899,-6.5331,0;7.3617,-5.0331,0;2.5926,-4.2654,0;;1.7273,-2.7615,0;3.4623,-2.764,0;-.8675,1.5027,0;.8675,1.5027,0;6.4869,-5.528,0;3.4609,-3.7692,0;.8675,.4975,0;2.5956,-2.255,0;5.1983,.9912,0;4.4714,-5.5131,0;1.7328,-.0038,0;4.3316,.4925,0;4.9739,-4.6486,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;3.4648,-.0063,0;8.6573,-6.7895,0;7.3582,-7.5382,0;8.6649,-5.2901,0;1.2929,-4.0166,0;-1.3001,.2469,0;6.0569,-6.7831,0;7.3647,-4.5331,0;2.5919,-4.7654,0;0,-.5,0;1.2939,-2.5121,0;3.8964,-2.5159,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4477,.5578,0;4.949,1.4246,0;5.6317,1.2406,0;4.9036,-5.7644,0;4.0391,-5.2619,0;4.2201,-5.9454,0;1.4822,-.4364,0;1.9834,.4289,0;4.581,.0591,0;4.0822,.9259,0;5.2251,-4.2163,0;

Duplicates CHEMBL105065_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.sdf

Formula	C₂₂H₂₄N₂O₂S
MW	380.5
InChIKey	CLFOEABOGBHCIT-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.6705
PSA	58.65
MR	110.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.77097
PM7_Total_Energy_ev	-4165.17593
PM7_Electronic_Energy_ev	-36315.48402
PM7_Dipole_Debye	3.04597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	374.56
PM7_COSMO_Volue_cubic_ang	479.02
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.5260618932038836
OPENEYE_Name	~{N}-[3-[(1~{R})-1-phenylethyl]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)C(c2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC)C
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)[C@@H](c1ccccc1)C)Cc1cccnc1
InChI	1/C22H24N2O2S/c1-3-27(25,26)24(17-19-9-8-14-23-16-19)22-13-7-12-21(15-22)18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3
InChI_3D	1S/C22H24N2O2S/c1-3-27(25,26)24(17-19-9-8-14-23-16-19)22-13-7-12-21(15-22)18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:18,19,21,1,2,3,4,5,9,6,7,8,10,12,11,13,20,22,16,14,15,17,23,24,25,26,27/E:(5,6)(10,11)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;;s16;s18;s14s15s19;d12s13;s17s20;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:8.225,-6.5382,0;7.3589,-7.0382,0;8.2308,-5.5382,0;1.7259,-3.7666,0;-.8675,.4975,0;6.4899,-6.5331,0;7.3617,-5.0331,0;2.5926,-4.2654,0;;1.7273,-2.7615,0;3.4623,-2.764,0;-.8675,1.5027,0;.8675,1.5027,0;6.4869,-5.528,0;3.4609,-3.7692,0;.8675,.4975,0;2.5956,-2.255,0;5.1983,.9912,0;4.4714,-5.5131,0;1.7328,-.0038,0;4.3316,.4925,0;4.9739,-4.6486,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;3.4648,-.0063,0;8.6573,-6.7895,0;7.3582,-7.5382,0;8.6649,-5.2901,0;1.2929,-4.0166,0;-1.3001,.2469,0;6.0569,-6.7831,0;7.3647,-4.5331,0;2.5919,-4.7654,0;0,-.5,0;1.2939,-2.5121,0;3.8964,-2.5159,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4477,.5578,0;4.949,1.4246,0;5.6317,1.2406,0;4.9036,-5.7644,0;4.0391,-5.2619,0;4.2201,-5.9454,0;1.4822,-.4364,0;1.9834,.4289,0;4.581,.0591,0;4.0822,.9259,0;5.2251,-4.2163,0;
Duplicates	CHEMBL105065_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105065_s0.sdf