CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196193 (2538945)

Formula C₂₃H₂₄N₂O₃S

MW 408.51

InChIKey WKAARFSWBSORKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.9515

PSA 74.86

MR 114.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.79402

PM7_Total_Energy_ev -4583.41455

PM7_Electronic_Energy_ev -40352.93014

PM7_Dipole_Debye 3.52779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 380.36

PM7_COSMO_Volue_cubic_ang 503.82

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.9609598270530295

OPENEYE_Name ~{N}-benzyl-~{N}-methyl-4-(2-phenylethylsulfamoyl)benzamide

SMILES c1ccc(cc1)CCNS(=O)(=O)c2ccc(cc2)C(=O)N(C)Cc3ccccc3

Canonical_SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)NCCc1ccccc1)Cc1ccccc1

InChI 1/C23H24N2O3S/c1-25(18-20-10-6-3-7-11-20)23(26)21-12-14-22(15-13-21)29(27,28)24-17-16-19-8-4-2-5-9-19/h2-15,24H,16-18H2,1H3

InChI_3D 1S/C23H24N2O3S/c1-25(18-20-10-6-3-7-11-20)23(26)21-12-14-22(15-13-21)29(27,28)24-17-16-19-8-4-2-5-9-19/h2-15,24H,16-18H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,23,22,16,17,15,18,19,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;s16;s17;s21;s23;s19s20s22;d19;;;s18s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-9.3278,9.3958,0;-.8675,.4975,0;.8675,.4975,0;-8.4632,9.8983,0;-9.3307,8.3958,0;-2.6085,7.5181,0;-3.476,6.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5927,9.3957,0;-8.4602,7.8932,0;-1.738,7.0155,0;-2.6055,5.513,0;-3.4731,7.0156,0;0,2.0104,0;-7.5867,8.3906,0;-1.7321,6.0104,0;-4.9887,7.8906,0;-5.8547,6.3906,0;0,3.0104,0;-6.7207,7.8906,0;0,4.0104,0;0,5.0104,0;-5.8547,7.3906,0;-4.9887,8.8906,0;-.366,6.3764,0;-1.366,4.6444,0;-.866,5.5104,0;0,-.5,0;-9.7608,9.6458,0;-1.3001,.2469,0;1.3001,.2469,0;-8.4639,10.3983,0;-9.7641,8.1464,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1604,9.647,0;-8.4616,7.3932,0;-1.3057,7.2668,0;-2.607,5.013,0;-5.3547,6.3906,0;-6.3547,6.3906,0;-5.8547,5.8906,0;-.5,3.0104,0;.5,3.0104,0;-6.4707,8.3236,0;-6.9707,7.4576,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates CHEMBL5196193

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.sdf

Formula	C₂₃H₂₄N₂O₃S
MW	408.51
InChIKey	WKAARFSWBSORKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.9515
PSA	74.86
MR	114.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.79402
PM7_Total_Energy_ev	-4583.41455
PM7_Electronic_Energy_ev	-40352.93014
PM7_Dipole_Debye	3.52779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	380.36
PM7_COSMO_Volue_cubic_ang	503.82
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.9609598270530295
OPENEYE_Name	~{N}-benzyl-~{N}-methyl-4-(2-phenylethylsulfamoyl)benzamide
SMILES	c1ccc(cc1)CCNS(=O)(=O)c2ccc(cc2)C(=O)N(C)Cc3ccccc3
Canonical_SMILES	CN(C(=O)c1ccc(cc1)S(=O)(=O)NCCc1ccccc1)Cc1ccccc1
InChI	1/C23H24N2O3S/c1-25(18-20-10-6-3-7-11-20)23(26)21-12-14-22(15-13-21)29(27,28)24-17-16-19-8-4-2-5-9-19/h2-15,24H,16-18H2,1H3
InChI_3D	1S/C23H24N2O3S/c1-25(18-20-10-6-3-7-11-20)23(26)21-12-14-22(15-13-21)29(27,28)24-17-16-19-8-4-2-5-9-19/h2-15,24H,16-18H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,23,22,16,17,15,18,19,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;s16;s17;s21;s23;s19s20s22;d19;;;s18s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-9.3278,9.3958,0;-.8675,.4975,0;.8675,.4975,0;-8.4632,9.8983,0;-9.3307,8.3958,0;-2.6085,7.5181,0;-3.476,6.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5927,9.3957,0;-8.4602,7.8932,0;-1.738,7.0155,0;-2.6055,5.513,0;-3.4731,7.0156,0;0,2.0104,0;-7.5867,8.3906,0;-1.7321,6.0104,0;-4.9887,7.8906,0;-5.8547,6.3906,0;0,3.0104,0;-6.7207,7.8906,0;0,4.0104,0;0,5.0104,0;-5.8547,7.3906,0;-4.9887,8.8906,0;-.366,6.3764,0;-1.366,4.6444,0;-.866,5.5104,0;0,-.5,0;-9.7608,9.6458,0;-1.3001,.2469,0;1.3001,.2469,0;-8.4639,10.3983,0;-9.7641,8.1464,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1604,9.647,0;-8.4616,7.3932,0;-1.3057,7.2668,0;-2.607,5.013,0;-5.3547,6.3906,0;-6.3547,6.3906,0;-5.8547,5.8906,0;-.5,3.0104,0;.5,3.0104,0;-6.4707,8.3236,0;-6.9707,7.4576,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	CHEMBL5196193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196193.sdf