CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107266 (7745)

Formula C₈H₁₀FNO₃S₂

MW 251.29

InChIKey IQXIDCDQCNFSPY-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

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 0.26

logP 2.3386

PSA 114.07

MR 55.0842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.94169

PM7_Total_Energy_ev -3008.57866

PM7_Electronic_Energy_ev -15879.13661

PM7_Dipole_Debye 3.36972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 246.14

PM7_COSMO_Volue_cubic_ang 258.21

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.2063894336926873

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

SMILES c1cc(cc(c1SCCO)F)S(=O)(=O)N

Canonical_SMILES OCCSc1ccc(cc1F)S(=O)(=O)N

InChI 1/C8H10FNO3S2/c9-7-5-6(15(10,12)13)1-2-8(7)14-4-3-11/h1-2,5,11H,3-4H2,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C8H10FNO3S2/c9-7-5-6(15(10,12)13)1-2-8(7)14-4-3-11/h1-2,5,11H,3-4H2,(H2,10,12,13)

AuxInfo 1/1/N:2,1,7,8,3,6,4,5,13,9,12,10,11,14,15/E:(12,13)/F:m/E:m/CRV:15.6/rA:25nCCCCCCCCNOOOFSSHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;;;s7;s4;s5s8;s6s9d10d11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0311,-2.25,0;

Duplicates CHEMBL107266

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.sdf

Formula	C₈H₁₀FNO₃S₂
MW	251.29
InChIKey	IQXIDCDQCNFSPY-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
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	0.26
logP	2.3386
PSA	114.07
MR	55.0842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.94169
PM7_Total_Energy_ev	-3008.57866
PM7_Electronic_Energy_ev	-15879.13661
PM7_Dipole_Debye	3.36972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	246.14
PM7_COSMO_Volue_cubic_ang	258.21
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.2063894336926873
OPENEYE_Name	3-fluoro-4-(2-hydroxyethylsulfanyl)benzenesulfonamide
SMILES	c1cc(cc(c1SCCO)F)S(=O)(=O)N
Canonical_SMILES	OCCSc1ccc(cc1F)S(=O)(=O)N
InChI	1/C8H10FNO3S2/c9-7-5-6(15(10,12)13)1-2-8(7)14-4-3-11/h1-2,5,11H,3-4H2,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C8H10FNO3S2/c9-7-5-6(15(10,12)13)1-2-8(7)14-4-3-11/h1-2,5,11H,3-4H2,(H2,10,12,13)
AuxInfo	1/1/N:2,1,7,8,3,6,4,5,13,9,12,10,11,14,15/E:(12,13)/F:m/E:m/CRV:15.6/rA:25nCCCCCCCCNOOOFSSHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;;;s7;s4;s5s8;s6s9d10d11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0311,-2.25,0;
Duplicates	CHEMBL107266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107266.sdf