CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105607 (5808)

Formula C₉H₁₂ClNO₃S₂

MW 281.77

InChIKey CSTMINJJBKWREH-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 3.243

PSA 114.07

MR 64.9432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.32793

PM7_Total_Energy_ev -2959.94595

PM7_Electronic_Energy_ev -16908.80054

PM7_Dipole_Debye 5.40601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 277.63

PM7_COSMO_Volue_cubic_ang 297.03

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.478968431574874

OPENEYE_Name 3-chloro-4-(3-hydroxypropylsulfanyl)benzenesulfonamide

SMILES c1cc(cc(c1SCCCO)Cl)S(=O)(=O)N

Canonical_SMILES OCCCSc1ccc(cc1Cl)S(=O)(=O)N

InChI 1/C9H12ClNO3S2/c10-8-6-7(16(11,13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,13,14)/f/h11H2

InChI_3D 1S/C9H12ClNO3S2/c10-8-6-7(16(11,13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,13,14)

AuxInfo 1/1/N:7,2,1,8,9,3,5,6,4,16,10,13,11,12,14,15/E:(13,14)/F:m/E:m/CRV:16.6/rA:28nCCCCCCCCCNOOOSSClHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;;;s8;s4s9;s5s10d11d12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-4.3286,.4925,0;-2.5995,1.4976,0;2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;-5.1932,-.0101,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7154,1.4273,0;-3.2128,.5628,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.5974,-1.005,0;3.0315,-.2556,0;-5.1917,-.5101,0;

Duplicates CHEMBL105607

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.sdf

Formula	C₉H₁₂ClNO₃S₂
MW	281.77
InChIKey	CSTMINJJBKWREH-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	3.243
PSA	114.07
MR	64.9432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.32793
PM7_Total_Energy_ev	-2959.94595
PM7_Electronic_Energy_ev	-16908.80054
PM7_Dipole_Debye	5.40601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	277.63
PM7_COSMO_Volue_cubic_ang	297.03
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.478968431574874
OPENEYE_Name	3-chloro-4-(3-hydroxypropylsulfanyl)benzenesulfonamide
SMILES	c1cc(cc(c1SCCCO)Cl)S(=O)(=O)N
Canonical_SMILES	OCCCSc1ccc(cc1Cl)S(=O)(=O)N
InChI	1/C9H12ClNO3S2/c10-8-6-7(16(11,13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C9H12ClNO3S2/c10-8-6-7(16(11,13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,13,14)
AuxInfo	1/1/N:7,2,1,8,9,3,5,6,4,16,10,13,11,12,14,15/E:(13,14)/F:m/E:m/CRV:16.6/rA:28nCCCCCCCCCNOOOSSClHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;;;s8;s4s9;s5s10d11d12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-4.3286,.4925,0;-2.5995,1.4976,0;2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;-5.1932,-.0101,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7154,1.4273,0;-3.2128,.5628,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.5974,-1.005,0;3.0315,-.2556,0;-5.1917,-.5101,0;
Duplicates	CHEMBL105607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105607.sdf