CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111590 (12642)

Formula C₁₇H₁₆ClNO₂S

MW 333.83

InChIKey SEOHAKCJVHNLFU-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.8632

PSA 68.54

MR 90.1234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.41262

PM7_Total_Energy_ev -3524.1604

PM7_Electronic_Energy_ev -25246.48208

PM7_Dipole_Debye 3.96278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 330.35

PM7_COSMO_Volue_cubic_ang 373.86

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.0086488194610066

OPENEYE_Name 4-[2-(4-chlorophenyl)cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)Cl)S(=O)(=O)N

Canonical_SMILES Clc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C17H16ClNO2S/c18-14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)22(19,20)21/h4-11H,1-3H2,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C17H16ClNO2S/c18-14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)22(19,20)21/h4-11H,1-3H2,(H2,19,20,21)

AuxInfo 1/1/N:17,16,15,3,4,1,2,7,8,5,6,10,9,12,11,14,13,22,18,19,20,21/E:(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL111590

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.sdf

Formula	C₁₇H₁₆ClNO₂S
MW	333.83
InChIKey	SEOHAKCJVHNLFU-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.8632
PSA	68.54
MR	90.1234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.41262
PM7_Total_Energy_ev	-3524.1604
PM7_Electronic_Energy_ev	-25246.48208
PM7_Dipole_Debye	3.96278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	330.35
PM7_COSMO_Volue_cubic_ang	373.86
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.0086488194610066
OPENEYE_Name	4-[2-(4-chlorophenyl)cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C17H16ClNO2S/c18-14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)22(19,20)21/h4-11H,1-3H2,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C17H16ClNO2S/c18-14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)22(19,20)21/h4-11H,1-3H2,(H2,19,20,21)
AuxInfo	1/1/N:17,16,15,3,4,1,2,7,8,5,6,10,9,12,11,14,13,22,18,19,20,21/E:(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:m/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL111590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111590.sdf