CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105688 (5903)

Formula C₉H₁₂FNO₃S

MW 233.26

InChIKey CAGSSCDHIOFUQN-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

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 0.43

logP 2.1791

PSA 88.77

MR 53.1362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.68996

PM7_Total_Energy_ev -2981.97325

PM7_Electronic_Energy_ev -16046.36022

PM7_Dipole_Debye 5.32386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 244.42

PM7_COSMO_Volue_cubic_ang 255.24

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -5.556

PM7_Electronigativity_ev 5.556

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 3.2741977089520575

OPENEYE_Name 3-fluoro-4-(3-hydroxypropyl)benzenesulfonamide

SMILES c1cc(cc(c1CCCO)F)S(=O)(=O)N

Canonical_SMILES OCCCc1ccc(cc1F)S(=O)(=O)N

InChI 1/C9H12FNO3S/c10-9-6-8(15(11,13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,1-2,5H2,(H2,11,13,14)/f/h11H2

InChI_3D 1S/C9H12FNO3S/c10-9-6-8(15(11,13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,1-2,5H2,(H2,11,13,14)

AuxInfo 1/1/N:8,7,1,2,9,3,4,6,5,14,10,13,11,12,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:27nCCCCCCCCCNOOOFSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;s8;;;;s9;s5;s6s10d11d12;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;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-4,0;1.7328,-.0038,0;0,3.0104,0;-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;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;

Duplicates CHEMBL105688

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.sdf

Formula	C₉H₁₂FNO₃S
MW	233.26
InChIKey	CAGSSCDHIOFUQN-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
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	0.43
logP	2.1791
PSA	88.77
MR	53.1362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.68996
PM7_Total_Energy_ev	-2981.97325
PM7_Electronic_Energy_ev	-16046.36022
PM7_Dipole_Debye	5.32386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	244.42
PM7_COSMO_Volue_cubic_ang	255.24
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-5.556
PM7_Electronigativity_ev	5.556
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	3.2741977089520575
OPENEYE_Name	3-fluoro-4-(3-hydroxypropyl)benzenesulfonamide
SMILES	c1cc(cc(c1CCCO)F)S(=O)(=O)N
Canonical_SMILES	OCCCc1ccc(cc1F)S(=O)(=O)N
InChI	1/C9H12FNO3S/c10-9-6-8(15(11,13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,1-2,5H2,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C9H12FNO3S/c10-9-6-8(15(11,13)14)4-3-7(9)2-1-5-12/h3-4,6,12H,1-2,5H2,(H2,11,13,14)
AuxInfo	1/1/N:8,7,1,2,9,3,4,6,5,14,10,13,11,12,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:27nCCCCCCCCCNOOOFSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;s8;;;;s9;s5;s6s10d11d12;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;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-4,0;1.7328,-.0038,0;0,3.0104,0;-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;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;
Duplicates	CHEMBL105688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105688.sdf