CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07440 (6886)

Formula C₁₀H₁₄O₃S

MW 214.28

InChIKey LZQMCUIWYRQLOG-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.3116

PSA 62.75

MR 55.5708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.20941

PM7_Total_Energy_ev -2480.43525

PM7_Electronic_Energy_ev -14342.48244

PM7_Dipole_Debye 5.39103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 233.53

PM7_COSMO_Volue_cubic_ang 253.54

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.9095550010397173

OPENEYE_Name 4-~{tert}-butylbenzenesulfonic acid

SMILES c1cc(ccc1C(C)(C)C)S(=O)(=O)O

Canonical_SMILES CC(c1ccc(cc1)S(=O)(=O)O)(C)C

InChI 1/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13,14/E:(1,2,3)(4,5)(6,7)(11,12,13)/F:7,8,9,1,2,3,4,5,6,10,13,11,12,14/E:(1,2,3)(4,5)(6,7)(12,13)/CRV:14.6/rA:28nCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8s9;;;;s6d11d12s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.433,4.2604,0;

Duplicates DB07440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.sdf

Formula	C₁₀H₁₄O₃S
MW	214.28
InChIKey	LZQMCUIWYRQLOG-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.3116
PSA	62.75
MR	55.5708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.20941
PM7_Total_Energy_ev	-2480.43525
PM7_Electronic_Energy_ev	-14342.48244
PM7_Dipole_Debye	5.39103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	233.53
PM7_COSMO_Volue_cubic_ang	253.54
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.9095550010397173
OPENEYE_Name	4-~{tert}-butylbenzenesulfonic acid
SMILES	c1cc(ccc1C(C)(C)C)S(=O)(=O)O
Canonical_SMILES	CC(c1ccc(cc1)S(=O)(=O)O)(C)C
InChI	1/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13,14/E:(1,2,3)(4,5)(6,7)(11,12,13)/F:7,8,9,1,2,3,4,5,6,10,13,11,12,14/E:(1,2,3)(4,5)(6,7)(12,13)/CRV:14.6/rA:28nCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8s9;;;;s6d11d12s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.433,4.2604,0;
Duplicates	DB07440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07440.sdf