CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105637 (5844)

Formula C₁₁H₁₇NO₃S

MW 243.32

InChIKey KFRDUIZQGPSJJM-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 6

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 1.28

logP 2.8202

PSA 88.77

MR 62.7922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.98846

PM7_Total_Energy_ev -2829.78044

PM7_Electronic_Energy_ev -16721.75869

PM7_Dipole_Debye 4.1002

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 279.51

PM7_COSMO_Volue_cubic_ang 291.77

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.8924766112266114

OPENEYE_Name 4-(5-hydroxypentyl)benzenesulfonamide

SMILES c1cc(ccc1CCCCCO)S(=O)(=O)N

Canonical_SMILES OCCCCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C11H17NO3S/c12-16(14,15)11-7-5-10(6-8-11)4-2-1-3-9-13/h5-8,13H,1-4,9H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H17NO3S/c12-16(14,15)11-7-5-10(6-8-11)4-2-1-3-9-13/h5-8,13H,1-4,9H2,(H2,12,14,15)

AuxInfo 1/1/N:9,8,10,7,1,2,3,4,11,5,6,12,15,13,14,16/E:(5,6)(7,8)(14,15)/F:m/E:m/CRV:16.6/rA:33nCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;;;;s11;s6s12d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,-5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.5,-5,0;-.5,-5,0;-.433,4.2604,0;.433,4.2604,0;.433,-6.25,0;

Duplicates CHEMBL105637

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.sdf

Formula	C₁₁H₁₇NO₃S
MW	243.32
InChIKey	KFRDUIZQGPSJJM-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	6
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	1.28
logP	2.8202
PSA	88.77
MR	62.7922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.98846
PM7_Total_Energy_ev	-2829.78044
PM7_Electronic_Energy_ev	-16721.75869
PM7_Dipole_Debye	4.1002
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	279.51
PM7_COSMO_Volue_cubic_ang	291.77
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.8924766112266114
OPENEYE_Name	4-(5-hydroxypentyl)benzenesulfonamide
SMILES	c1cc(ccc1CCCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C11H17NO3S/c12-16(14,15)11-7-5-10(6-8-11)4-2-1-3-9-13/h5-8,13H,1-4,9H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H17NO3S/c12-16(14,15)11-7-5-10(6-8-11)4-2-1-3-9-13/h5-8,13H,1-4,9H2,(H2,12,14,15)
AuxInfo	1/1/N:9,8,10,7,1,2,3,4,11,5,6,12,15,13,14,16/E:(5,6)(7,8)(14,15)/F:m/E:m/CRV:16.6/rA:33nCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;;;;s11;s6s12d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,-5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.5,-5,0;-.5,-5,0;-.433,4.2604,0;.433,4.2604,0;.433,-6.25,0;
Duplicates	CHEMBL105637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105637.sdf