CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20476 (7235)

Formula C₇H₄O₅S

MW 200.17

InChIKey HWAQOZGATRIYQG-PGMLCDDJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 1.7123

PSA 100.05

MR 43.2601

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.42277

PM7_Total_Energy_ev -2568.60287

PM7_Electronic_Energy_ev -11878.15293

PM7_Dipole_Debye 5.27532

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.451

PM7_LUMO_Energy_ev 6.59

PM7_COSMO_Area_square_ang 194.67

PM7_COSMO_Volue_cubic_ang 196.99

PM7_Electron_Affinity_ev -6.59

PM7_Ionization_Energy_ev 2.451

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev 2.0695

PM7_Electronigativity_ev -2.0695

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 0.47371200641521954

OPENEYE_Name 4-sulfonatobenzoate

SMILES c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1)S(=O)(=O)O

InChI 1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2/fC7H4O5S/q-2

InChI_3D 1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:13.6/rA:17nCCCCCCCO-O-OOOSHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;d7;;;s6s9d11d12;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI20476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.sdf

Formula	C₇H₄O₅S
MW	200.17
InChIKey	HWAQOZGATRIYQG-PGMLCDDJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	1.7123
PSA	100.05
MR	43.2601
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.42277
PM7_Total_Energy_ev	-2568.60287
PM7_Electronic_Energy_ev	-11878.15293
PM7_Dipole_Debye	5.27532
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.451
PM7_LUMO_Energy_ev	6.59
PM7_COSMO_Area_square_ang	194.67
PM7_COSMO_Volue_cubic_ang	196.99
PM7_Electron_Affinity_ev	-6.59
PM7_Ionization_Energy_ev	2.451
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	2.0695
PM7_Electronigativity_ev	-2.0695
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	0.47371200641521954
OPENEYE_Name	4-sulfonatobenzoate
SMILES	c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)O
InChI	1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2/fC7H4O5S/q-2
InChI_3D	1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:13.6/rA:17nCCCCCCCO-O-OOOSHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;d7;;;s6s9d11d12;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI20476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20476.sdf