CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104818 (5017)

Formula C₂₁H₂₂N₂O₂S

MW 366.48

InChIKey XICGUIHRFBKLRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 4.24

logP 5.1095

PSA 58.65

MR 106.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.95646

PM7_Total_Energy_ev -4015.32546

PM7_Electronic_Energy_ev -33949.21306

PM7_Dipole_Debye 7.37393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 358.38

PM7_COSMO_Volue_cubic_ang 450.83

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.559108934169279

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

SMILES c1ccc(cc1)Cc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)Cc1ccccc1)Cc1cccnc1

InChI 1/C21H22N2O2S/c1-2-26(24,25)23(17-20-11-7-13-22-16-20)21-12-6-10-19(15-21)14-18-8-4-3-5-9-18/h3-13,15-16H,2,14,17H2,1H3

InChI_3D 1S/C21H22N2O2S/c1-2-26(24,25)23(17-20-11-7-13-22-16-20)21-12-6-10-19(15-21)14-18-8-4-3-5-9-18/h3-13,15-16H,2,14,17H2,1H3

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,19,11,13,20,14,15,16,17,22,23,24,25,26/E:(4,5)(8,9)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;s14s15;s16;s18;d12s13;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:9.332,-1.6348,0;9.3349,-.6347,0;8.4674,-2.1373,0;4.9936,1.8742,0;-.8675,.4975,0;8.4644,-.1321,0;7.5969,-1.6347,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;7.5909,-.6296,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;6.7249,-.1296,0;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;2.5966,-1.505,0;9.765,-1.8848,0;9.7683,-.3854,0;8.4681,-2.6373,0;4.995,2.3742,0;-1.3001,.2469,0;8.4658,.3679,0;7.1646,-1.886,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-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;6.9749,.3034,0;6.4749,-.5626,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104818

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.sdf

Formula	C₂₁H₂₂N₂O₂S
MW	366.48
InChIKey	XICGUIHRFBKLRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	4.24
logP	5.1095
PSA	58.65
MR	106.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.95646
PM7_Total_Energy_ev	-4015.32546
PM7_Electronic_Energy_ev	-33949.21306
PM7_Dipole_Debye	7.37393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	358.38
PM7_COSMO_Volue_cubic_ang	450.83
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.559108934169279
OPENEYE_Name	~{N}-(3-benzylphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)Cc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)Cc1ccccc1)Cc1cccnc1
InChI	1/C21H22N2O2S/c1-2-26(24,25)23(17-20-11-7-13-22-16-20)21-12-6-10-19(15-21)14-18-8-4-3-5-9-18/h3-13,15-16H,2,14,17H2,1H3
InChI_3D	1S/C21H22N2O2S/c1-2-26(24,25)23(17-20-11-7-13-22-16-20)21-12-6-10-19(15-21)14-18-8-4-3-5-9-18/h3-13,15-16H,2,14,17H2,1H3
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,19,11,13,20,14,15,16,17,22,23,24,25,26/E:(4,5)(8,9)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;s14s15;s16;s18;d12s13;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:9.332,-1.6348,0;9.3349,-.6347,0;8.4674,-2.1373,0;4.9936,1.8742,0;-.8675,.4975,0;8.4644,-.1321,0;7.5969,-1.6347,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;7.5909,-.6296,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;6.7249,-.1296,0;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;2.5966,-1.505,0;9.765,-1.8848,0;9.7683,-.3854,0;8.4681,-2.6373,0;4.995,2.3742,0;-1.3001,.2469,0;8.4658,.3679,0;7.1646,-1.886,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-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;6.9749,.3034,0;6.4749,-.5626,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104818.sdf