CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104541 (4725)

Formula C₂₁H₂₂N₂O₂S

MW 366.48

InChIKey UQFURWWVDJVTGD-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 -5.98705

PM7_Total_Energy_ev -4015.30228

PM7_Electronic_Energy_ev -32803.91145

PM7_Dipole_Debye 7.17829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 375.6

PM7_COSMO_Volue_cubic_ang 449.81

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.574923105079401

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

SMILES c1ccc(cc1)Cc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1ccc(cc1)Cc1ccccc1)Cc1cccnc1

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

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

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,11,12,19,13,20,14,15,16,17,22,23,24,25,26/E:(4,5)(7,8)(10,11)(12,13)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;;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:9.3334,3.3706,0;8.4696,3.8744,0;9.3349,2.3706,0;-.8675,.4975,0;7.5983,3.3731,0;8.4636,1.8693,0;;4.9936,1.8742,0;5.8589,.3704,0;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;7.5909,2.368,0;5.8574,1.3705,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;6.7242,1.8692,0;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;9.7668,3.62,0;8.471,4.3744,0;9.7679,2.1206,0;-1.3001,.2469,0;7.1664,3.625,0;8.4644,1.3693,0;0,-.5,0;4.995,2.3742,0;6.2919,.1204,0;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;6.4748,2.3026,0;6.9735,1.4358,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104541

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.sdf

Formula	C₂₁H₂₂N₂O₂S
MW	366.48
InChIKey	UQFURWWVDJVTGD-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	-5.98705
PM7_Total_Energy_ev	-4015.30228
PM7_Electronic_Energy_ev	-32803.91145
PM7_Dipole_Debye	7.17829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	375.6
PM7_COSMO_Volue_cubic_ang	449.81
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.574923105079401
OPENEYE_Name	~{N}-(4-benzylphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)Cc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1ccc(cc1)Cc1ccccc1)Cc1cccnc1
InChI	1/C21H22N2O2S/c1-2-26(24,25)23(17-20-9-6-14-22-16-20)21-12-10-19(11-13-21)15-18-7-4-3-5-8-18/h3-14,16H,2,15,17H2,1H3
InChI_3D	1S/C21H22N2O2S/c1-2-26(24,25)23(17-20-9-6-14-22-16-20)21-12-10-19(11-13-21)15-18-7-4-3-5-8-18/h3-14,16H,2,15,17H2,1H3
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,11,12,19,13,20,14,15,16,17,22,23,24,25,26/E:(4,5)(7,8)(10,11)(12,13)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;;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:9.3334,3.3706,0;8.4696,3.8744,0;9.3349,2.3706,0;-.8675,.4975,0;7.5983,3.3731,0;8.4636,1.8693,0;;4.9936,1.8742,0;5.8589,.3704,0;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;7.5909,2.368,0;5.8574,1.3705,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;6.7242,1.8692,0;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;9.7668,3.62,0;8.471,4.3744,0;9.7679,2.1206,0;-1.3001,.2469,0;7.1664,3.625,0;8.4644,1.3693,0;0,-.5,0;4.995,2.3742,0;6.2919,.1204,0;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;6.4748,2.3026,0;6.9735,1.4358,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104541.sdf