CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07079 (6434)

Formula C₁₃H₁₆O₃S₂

MW 284.39

InChIKey CARKQNSZFCLNKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.2631

PSA 90.55

MR 76.154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.25119

PM7_Total_Energy_ev -3050.49418

PM7_Electronic_Energy_ev -18926.02463

PM7_Dipole_Debye 5.8168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 317.37

PM7_COSMO_Volue_cubic_ang 333.68

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.6360530603901413

OPENEYE_Name 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol

SMILES C(#CCOc1ccc(cc1)S(=O)(=O)CCCS)C

Canonical_SMILES SCCCS(=O)(=O)c1ccc(cc1)OCC#CC

InChI 1/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3

InChI_3D 1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3

AuxInfo 1/0/N:9,1,2,11,3,4,5,6,10,12,13,7,8,14,15,16,17,18/E:(5,6)(7,8)(14,15)/CRV:18.6/rA:34nCCCCCCCCCCCCCOOOSSHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s1;s2;;s11;s11;;;s7s10;s12;s8s13d14d15;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;/rC:2.5981,-2.5,0;1.7321,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-3,0;.866,-1.5,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;.616,-1.933,0;1.116,-1.067,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,7.2604,0;

Duplicates DB07079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.sdf

Formula	C₁₃H₁₆O₃S₂
MW	284.39
InChIKey	CARKQNSZFCLNKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.2631
PSA	90.55
MR	76.154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.25119
PM7_Total_Energy_ev	-3050.49418
PM7_Electronic_Energy_ev	-18926.02463
PM7_Dipole_Debye	5.8168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	317.37
PM7_COSMO_Volue_cubic_ang	333.68
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.6360530603901413
OPENEYE_Name	3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)CCCS)C
Canonical_SMILES	SCCCS(=O)(=O)c1ccc(cc1)OCC#CC
InChI	1/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChI_3D	1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
AuxInfo	1/0/N:9,1,2,11,3,4,5,6,10,12,13,7,8,14,15,16,17,18/E:(5,6)(7,8)(14,15)/CRV:18.6/rA:34nCCCCCCCCCCCCCOOOSSHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s1;s2;;s11;s11;;;s7s10;s12;s8s13d14d15;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;/rC:2.5981,-2.5,0;1.7321,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-3,0;.866,-1.5,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;.616,-1.933,0;1.116,-1.067,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,7.2604,0;
Duplicates	DB07079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07079.sdf