CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104929 (5121)

Formula C₈H₁₀FNO₅S₂

MW 283.29

InChIKey IAWYFQRAIGYURV-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 2.101

PSA 131.29

MR 56.4572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.73512

PM7_Total_Energy_ev -3598.76244

PM7_Electronic_Energy_ev -20278.83157

PM7_Dipole_Debye 6.93134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 256.81

PM7_COSMO_Volue_cubic_ang 276.96

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -6.112

PM7_Electronigativity_ev 6.112

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 4.042916017316017

OPENEYE_Name 3-fluoro-4-(2-hydroxyethylsulfonyl)benzenesulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)F)S(=O)(=O)CCO

Canonical_SMILES OCCS(=O)(=O)c1ccc(cc1F)S(=O)(=O)N

InChI 1/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)/f/h10H2

InChI_3D 1S/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,15,9,14,10,11,12,13,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:27nCCCCCCCCNOOOOOFSSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;;;;;;s7;s4;s6s8d10d11;s5s9d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,4.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,6.0104,0;1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,6.2604,0;

Duplicates CHEMBL104929

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.sdf

Formula	C₈H₁₀FNO₅S₂
MW	283.29
InChIKey	IAWYFQRAIGYURV-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	2.101
PSA	131.29
MR	56.4572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.73512
PM7_Total_Energy_ev	-3598.76244
PM7_Electronic_Energy_ev	-20278.83157
PM7_Dipole_Debye	6.93134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	256.81
PM7_COSMO_Volue_cubic_ang	276.96
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-6.112
PM7_Electronigativity_ev	6.112
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	4.042916017316017
OPENEYE_Name	3-fluoro-4-(2-hydroxyethylsulfonyl)benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)F)S(=O)(=O)CCO
Canonical_SMILES	OCCS(=O)(=O)c1ccc(cc1F)S(=O)(=O)N
InChI	1/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)/f/h10H2
InChI_3D	1S/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,15,9,14,10,11,12,13,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:27nCCCCCCCCNOOOOOFSSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;;;;;;s7;s4;s6s8d10d11;s5s9d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,4.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,6.0104,0;1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,6.2604,0;
Duplicates	CHEMBL104929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104929.sdf