CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192852 (2535300)

Formula C₂₃H₁₉ClN₂O₃S

MW 438.93

InChIKey JIQRSOXWOSCNGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

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 4.76

logP 5.5702

PSA 74.86

MR 118.726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.96524

PM7_Total_Energy_ev -4781.19331

PM7_Electronic_Energy_ev -40738.87356

PM7_Dipole_Debye 5.98316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 395.82

PM7_COSMO_Volue_cubic_ang 515.52

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 3.2806546199701936

OPENEYE_Name ~{N}-benzyl-4-[(3-chlorophenyl)sulfamoyl]-~{N}-prop-2-ynyl-benzamide

SMILES C#CCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)Cl)Cc3ccccc3

Canonical_SMILES C#CCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Cl)Cc1ccccc1

InChI 1/C23H19ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h1,3-14,16,25H,15,17H2

InChI_3D 1S/C23H19ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h1,3-14,16,25H,15,17H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,14,11,7,8,12,13,22,15,23,17,16,20,18,19,21,30,24,25,26,27,28,29/E:(4,5)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d5;d6;d7;s8;s6;;s7d8;d9s10;s11d15;s12d13;d14s15;s16;s2;s17;s18;s21s22s23;d21;;;s19s24d27d28;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;1.5148,12.6496,0;-1.7335,6.7579,0;.0015,6.7579,0;-.8675,1.5027,0;.8675,1.5027,0;.651,12.1458,0;-1.7335,7.7631,0;.0015,7.7631,0;2.3861,12.1483,0;1.5208,10.6445,0;-.866,6.2604,0;0,2.0104,0;.6495,11.1458,0;-.866,8.2708,0;2.3935,11.1432,0;-.866,4.5104,0;.866,4.5104,0;0,3.0104,0;-.866,10.2708,0;0,4.0104,0;-1.7321,4.0104,0;-1.866,9.2708,0;.134,9.2708,0;-.866,9.2708,0;3.2602,10.6444,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.5134,13.1496,0;-2.1662,6.5073,0;.4341,6.5073,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2176,12.3952,0;-2.1673,8.0118,0;.4352,8.0118,0;2.818,12.4002,0;1.52,10.1445,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;-1.299,10.5208,0;

Duplicates CHEMBL5192852

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.sdf

Formula	C₂₃H₁₉ClN₂O₃S
MW	438.93
InChIKey	JIQRSOXWOSCNGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
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	4.76
logP	5.5702
PSA	74.86
MR	118.726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.96524
PM7_Total_Energy_ev	-4781.19331
PM7_Electronic_Energy_ev	-40738.87356
PM7_Dipole_Debye	5.98316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	395.82
PM7_COSMO_Volue_cubic_ang	515.52
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	3.2806546199701936
OPENEYE_Name	~{N}-benzyl-4-[(3-chlorophenyl)sulfamoyl]-~{N}-prop-2-ynyl-benzamide
SMILES	C#CCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)Cl)Cc3ccccc3
Canonical_SMILES	C#CCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Cl)Cc1ccccc1
InChI	1/C23H19ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h1,3-14,16,25H,15,17H2
InChI_3D	1S/C23H19ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h1,3-14,16,25H,15,17H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,14,11,7,8,12,13,22,15,23,17,16,20,18,19,21,30,24,25,26,27,28,29/E:(4,5)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d5;d6;d7;s8;s6;;s7d8;d9s10;s11d15;s12d13;d14s15;s16;s2;s17;s18;s21s22s23;d21;;;s19s24d27d28;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;1.5148,12.6496,0;-1.7335,6.7579,0;.0015,6.7579,0;-.8675,1.5027,0;.8675,1.5027,0;.651,12.1458,0;-1.7335,7.7631,0;.0015,7.7631,0;2.3861,12.1483,0;1.5208,10.6445,0;-.866,6.2604,0;0,2.0104,0;.6495,11.1458,0;-.866,8.2708,0;2.3935,11.1432,0;-.866,4.5104,0;.866,4.5104,0;0,3.0104,0;-.866,10.2708,0;0,4.0104,0;-1.7321,4.0104,0;-1.866,9.2708,0;.134,9.2708,0;-.866,9.2708,0;3.2602,10.6444,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.5134,13.1496,0;-2.1662,6.5073,0;.4341,6.5073,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2176,12.3952,0;-2.1673,8.0118,0;.4352,8.0118,0;2.818,12.4002,0;1.52,10.1445,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;-1.299,10.5208,0;
Duplicates	CHEMBL5192852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192852.sdf