CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191969 (2534324)

Formula C₂₂H₂₂N₂O₃S

MW 394.49

InChIKey KFFYLRAOVQQZOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

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 3.8

logP 4.909

PSA 74.86

MR 109.209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.99927

PM7_Total_Energy_ev -4433.33701

PM7_Electronic_Energy_ev -35405.01163

PM7_Dipole_Debye 8.29861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 408.64

PM7_COSMO_Volue_cubic_ang 477.19

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.172673157162726

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

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

Canonical_SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C22H22N2O3S/c1-24(17-19-10-6-3-7-11-19)22(25)20-12-14-21(15-13-20)28(26,27)23-16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3

InChI_3D 1S/C22H22N2O3S/c1-24(17-19-10-6-3-7-11-19)22(25)20-12-14-21(15-13-20)28(26,27)23-16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,22,16,17,15,18,19,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;s16;s17;s21;s19s20s22;d19;;;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;/rC:;-9.3278,8.3958,0;-.8675,.4975,0;.8675,.4975,0;-8.4632,8.8983,0;-9.3307,7.3958,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5927,8.3957,0;-8.4602,6.8932,0;-1.738,6.0155,0;-2.6055,4.513,0;-3.4731,6.0156,0;0,2.0104,0;-7.5867,7.3906,0;-1.7321,5.0104,0;-4.9887,6.8906,0;-5.8547,5.3906,0;0,3.0104,0;-6.7207,6.8906,0;0,4.0104,0;-5.8547,6.3906,0;-4.9887,7.8906,0;-.366,5.3764,0;-1.366,3.6444,0;-.866,4.5104,0;0,-.5,0;-9.7608,8.6458,0;-1.3001,.2469,0;1.3001,.2469,0;-8.4639,9.3983,0;-9.7641,7.1464,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1604,8.647,0;-8.4616,6.3932,0;-1.3057,6.2668,0;-2.607,4.013,0;-5.3547,5.3906,0;-6.3547,5.3906,0;-5.8547,4.8906,0;-.5,3.0104,0;.5,3.0104,0;-6.4707,7.3236,0;-6.9707,6.4576,0;.433,4.2604,0;

Duplicates CHEMBL5191969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.sdf

Formula	C₂₂H₂₂N₂O₃S
MW	394.49
InChIKey	KFFYLRAOVQQZOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
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	3.8
logP	4.909
PSA	74.86
MR	109.209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.99927
PM7_Total_Energy_ev	-4433.33701
PM7_Electronic_Energy_ev	-35405.01163
PM7_Dipole_Debye	8.29861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	408.64
PM7_COSMO_Volue_cubic_ang	477.19
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.172673157162726
OPENEYE_Name	~{N}-benzyl-4-(benzylsulfamoyl)-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)C(=O)N(C)Cc3ccccc3
Canonical_SMILES	CN(C(=O)c1ccc(cc1)S(=O)(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C22H22N2O3S/c1-24(17-19-10-6-3-7-11-19)22(25)20-12-14-21(15-13-20)28(26,27)23-16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
InChI_3D	1S/C22H22N2O3S/c1-24(17-19-10-6-3-7-11-19)22(25)20-12-14-21(15-13-20)28(26,27)23-16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,22,16,17,15,18,19,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;s16;s17;s21;s19s20s22;d19;;;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s22;s22;s23;/rC:;-9.3278,8.3958,0;-.8675,.4975,0;.8675,.4975,0;-8.4632,8.8983,0;-9.3307,7.3958,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5927,8.3957,0;-8.4602,6.8932,0;-1.738,6.0155,0;-2.6055,4.513,0;-3.4731,6.0156,0;0,2.0104,0;-7.5867,7.3906,0;-1.7321,5.0104,0;-4.9887,6.8906,0;-5.8547,5.3906,0;0,3.0104,0;-6.7207,6.8906,0;0,4.0104,0;-5.8547,6.3906,0;-4.9887,7.8906,0;-.366,5.3764,0;-1.366,3.6444,0;-.866,4.5104,0;0,-.5,0;-9.7608,8.6458,0;-1.3001,.2469,0;1.3001,.2469,0;-8.4639,9.3983,0;-9.7641,7.1464,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1604,8.647,0;-8.4616,6.3932,0;-1.3057,6.2668,0;-2.607,4.013,0;-5.3547,5.3906,0;-6.3547,5.3906,0;-5.8547,4.8906,0;-.5,3.0104,0;.5,3.0104,0;-6.4707,7.3236,0;-6.9707,6.4576,0;.433,4.2604,0;
Duplicates	CHEMBL5191969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191969.sdf