CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186508 (2528360)

Formula C₂₃H₂₃ClN₂O₃S

MW 442.96

InChIKey VMGWOAVOASXXIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

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 1

XLogP3 0

XLogP 5.25

logP 6.347

PSA 74.86

MR 120.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.66704

PM7_Total_Energy_ev -4837.16261

PM7_Electronic_Energy_ev -41977.64143

PM7_Dipole_Debye 7.80157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 412.43

PM7_COSMO_Volue_cubic_ang 530.96

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 3.213663947276739

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

SMILES c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3cccc(c3)Cl)CCC

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

InChI 1/C23H23ClN2O3S/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/h3-14,16,25H,2,15,17H2,1H3

InChI_3D 1S/C23H23ClN2O3S/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/h3-14,16,25H,2,15,17H2,1H3

AuxInfo 1/0/N:20,22,1,2,3,4,7,8,12,9,5,6,10,11,23,13,21,15,14,18,16,17,19,30,24,25,26,27,28,29/E:(4,5)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;d7s8;s9d13;s10d11;d12s13;s14;;s15;s20;s22;s16;s19s21s23;d19;;;s17s24d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7244,-.8711,0;3.2462,4.8879,0;2.3787,3.3854,0;-.8675,1.5027,0;.8675,1.5027,0;6.72,.1289,0;4.1167,4.3853,0;3.2492,2.8828,0;5.8546,-1.375,0;4.9849,.1263,0;2.3816,4.3854,0;0,2.0104,0;5.8547,.6302,0;4.1226,3.3802,0;4.9804,-.8788,0;.866,5.2604,0;-2.5981,6.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;5.8547,2.3802,0;0,4.7604,0;.866,6.2604,0;5.4887,3.7462,0;4.4887,2.0142,0;4.9887,2.8802,0;4.1151,-1.3801,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1581,-1.1198,0;3.2454,5.3879,0;1.9453,3.136,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1527,.3796,0;4.549,4.6366,0;3.2477,2.3828,0;5.8568,-1.875,0;4.5522,.377,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;6.2877,2.6302,0;

Duplicates CHEMBL5186508

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.sdf

Formula	C₂₃H₂₃ClN₂O₃S
MW	442.96
InChIKey	VMGWOAVOASXXIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
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	1
XLogP3	0
XLogP	5.25
logP	6.347
PSA	74.86
MR	120.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.66704
PM7_Total_Energy_ev	-4837.16261
PM7_Electronic_Energy_ev	-41977.64143
PM7_Dipole_Debye	7.80157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	412.43
PM7_COSMO_Volue_cubic_ang	530.96
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	3.213663947276739
OPENEYE_Name	~{N}-benzyl-4-[(3-chlorophenyl)sulfamoyl]-~{N}-propyl-benzamide
SMILES	c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3cccc(c3)Cl)CCC
Canonical_SMILES	CCCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Cl)Cc1ccccc1
InChI	1/C23H23ClN2O3S/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/h3-14,16,25H,2,15,17H2,1H3
InChI_3D	1S/C23H23ClN2O3S/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/h3-14,16,25H,2,15,17H2,1H3
AuxInfo	1/0/N:20,22,1,2,3,4,7,8,12,9,5,6,10,11,23,13,21,15,14,18,16,17,19,30,24,25,26,27,28,29/E:(4,5)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;d7s8;s9d13;s10d11;d12s13;s14;;s15;s20;s22;s16;s19s21s23;d19;;;s17s24d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7244,-.8711,0;3.2462,4.8879,0;2.3787,3.3854,0;-.8675,1.5027,0;.8675,1.5027,0;6.72,.1289,0;4.1167,4.3853,0;3.2492,2.8828,0;5.8546,-1.375,0;4.9849,.1263,0;2.3816,4.3854,0;0,2.0104,0;5.8547,.6302,0;4.1226,3.3802,0;4.9804,-.8788,0;.866,5.2604,0;-2.5981,6.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;5.8547,2.3802,0;0,4.7604,0;.866,6.2604,0;5.4887,3.7462,0;4.4887,2.0142,0;4.9887,2.8802,0;4.1151,-1.3801,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1581,-1.1198,0;3.2454,5.3879,0;1.9453,3.136,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1527,.3796,0;4.549,4.6366,0;3.2477,2.3828,0;5.8568,-1.875,0;4.5522,.377,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;6.2877,2.6302,0;
Duplicates	CHEMBL5186508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186508.sdf