CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104754 (4949)

Formula C₁₀H₁₄FNO₃S₂

MW 279.35

InChIKey VCSKMHJYQZYTKJ-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

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 1.25

logP 3.1188

PSA 114.07

MR 64.6982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.33673

PM7_Total_Energy_ev -3308.5579

PM7_Electronic_Energy_ev -18792.93853

PM7_Dipole_Debye 4.01196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 286.46

PM7_COSMO_Volue_cubic_ang 305.13

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.2724678052232083

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

SMILES c1cc(cc(c1SCCCCO)F)S(=O)(=O)N

Canonical_SMILES OCCCCSc1ccc(cc1F)S(=O)(=O)N

InChI 1/C10H14FNO3S2/c11-9-7-8(17(12,14)15)3-4-10(9)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C10H14FNO3S2/c11-9-7-8(17(12,14)15)3-4-10(9)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)

AuxInfo 1/1/N:7,8,2,1,9,10,3,6,4,5,15,11,14,12,13,16,17/E:(14,15)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCNOOOFSSHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s7;s8;;;;s9;s4;s5s10;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;3.4641,-3,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;4.3301,-3.5,0;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;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.7141,-2.567,0;3.2141,-3.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;4.7631,-3.25,0;

Duplicates CHEMBL104754

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.sdf

Formula	C₁₀H₁₄FNO₃S₂
MW	279.35
InChIKey	VCSKMHJYQZYTKJ-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
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	1.25
logP	3.1188
PSA	114.07
MR	64.6982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.33673
PM7_Total_Energy_ev	-3308.5579
PM7_Electronic_Energy_ev	-18792.93853
PM7_Dipole_Debye	4.01196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	286.46
PM7_COSMO_Volue_cubic_ang	305.13
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.2724678052232083
OPENEYE_Name	3-fluoro-4-(4-hydroxybutylsulfanyl)benzenesulfonamide
SMILES	c1cc(cc(c1SCCCCO)F)S(=O)(=O)N
Canonical_SMILES	OCCCCSc1ccc(cc1F)S(=O)(=O)N
InChI	1/C10H14FNO3S2/c11-9-7-8(17(12,14)15)3-4-10(9)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C10H14FNO3S2/c11-9-7-8(17(12,14)15)3-4-10(9)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)
AuxInfo	1/1/N:7,8,2,1,9,10,3,6,4,5,15,11,14,12,13,16,17/E:(14,15)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCNOOOFSSHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s7;s8;;;;s9;s4;s5s10;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;3.4641,-3,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;4.3301,-3.5,0;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;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.7141,-2.567,0;3.2141,-3.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;4.7631,-3.25,0;
Duplicates	CHEMBL104754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104754.sdf