CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104248 (4403)

Formula C₂₁H₂₀N₂O₃S

MW 380.46

InChIKey LQTKARGCSZFLNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.7497

PSA 75.72

MR 106.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.35992

PM7_Total_Energy_ev -4283.27331

PM7_Electronic_Energy_ev -34937.45663

PM7_Dipole_Debye 5.74075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 375.34

PM7_COSMO_Volue_cubic_ang 449.94

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 3.142387548206147

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

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

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)C(=O)c1ccccc1)Cc1cccnc1

InChI 1/C21H20N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3

InChI_3D 1S/C21H20N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3

AuxInfo 1/0/N:19,21,1,2,3,4,5,9,6,7,8,10,12,11,13,20,16,14,15,17,18,22,23,24,25,26,27/E:(4,5)(9,10)(25,26)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;s14s15;;s16;s19;d12s13;s17s20;d18;;;s21s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;/rC:9.9815,1.7506,0;9.1169,2.2532,0;9.9844,.7506,0;4.9936,1.8742,0;-.8675,.4975,0;8.2464,1.7506,0;9.1139,.248,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2404,.7454,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;6.7249,-.1296,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;6.7249,-1.1296,0;3.5966,-1.5065,0;1.5966,-1.5036,0;2.5966,-1.505,0;10.4145,2.0006,0;9.1176,2.7532,0;10.4178,.5012,0;4.995,2.3742,0;-1.3001,.2469,0;7.8141,2.0018,0;9.1154,-.252,0;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;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104248

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.sdf

Formula	C₂₁H₂₀N₂O₃S
MW	380.46
InChIKey	LQTKARGCSZFLNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.7497
PSA	75.72
MR	106.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.35992
PM7_Total_Energy_ev	-4283.27331
PM7_Electronic_Energy_ev	-34937.45663
PM7_Dipole_Debye	5.74075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	375.34
PM7_COSMO_Volue_cubic_ang	449.94
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	3.142387548206147
OPENEYE_Name	~{N}-(3-benzoylphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)C(=O)c1ccccc1)Cc1cccnc1
InChI	1/C21H20N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3
InChI_3D	1S/C21H20N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3
AuxInfo	1/0/N:19,21,1,2,3,4,5,9,6,7,8,10,12,11,13,20,16,14,15,17,18,22,23,24,25,26,27/E:(4,5)(9,10)(25,26)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;s14s15;;s16;s19;d12s13;s17s20;d18;;;s21s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;/rC:9.9815,1.7506,0;9.1169,2.2532,0;9.9844,.7506,0;4.9936,1.8742,0;-.8675,.4975,0;8.2464,1.7506,0;9.1139,.248,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2404,.7454,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;6.7249,-.1296,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;6.7249,-1.1296,0;3.5966,-1.5065,0;1.5966,-1.5036,0;2.5966,-1.505,0;10.4145,2.0006,0;9.1176,2.7532,0;10.4178,.5012,0;4.995,2.3742,0;-1.3001,.2469,0;7.8141,2.0018,0;9.1154,-.252,0;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;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104248.sdf