CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16309 (5544)

Formula C₇H₅O₅S

MW 201.17

InChIKey HWAQOZGATRIYQG-PLCCOWPBNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 1.7123

PSA 100.05

MR 43.2601

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.61528

PM7_Total_Energy_ev -2582.62711

PM7_Electronic_Energy_ev -12161.92416

PM7_Dipole_Debye 13.22159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.386

PM7_LUMO_Energy_ev 2.454

PM7_COSMO_Area_square_ang 197.23

PM7_COSMO_Volue_cubic_ang 200.34

PM7_Electron_Affinity_ev -2.454

PM7_Ionization_Energy_ev 5.386

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -1.466

PM7_Electronigativity_ev 1.466

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 0.27412704081632655

OPENEYE_Name 4-sulfobenzoate

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-1/fC7H5O5S/h10H/q-1

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:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,8,9,12,10,11,13/E:(1,2)(3,4)(8,9)(11,12)/CRV:13.6/rA:18nCCCCCCCO-OOOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6d10d11s12;s1;s2;s3;s4;s12;/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;-.866,-1.5,0;-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;-.433,4.2604,0;

Duplicates ChEBI16309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.sdf

Formula	C₇H₅O₅S
MW	201.17
InChIKey	HWAQOZGATRIYQG-PLCCOWPBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	1.7123
PSA	100.05
MR	43.2601
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.61528
PM7_Total_Energy_ev	-2582.62711
PM7_Electronic_Energy_ev	-12161.92416
PM7_Dipole_Debye	13.22159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.386
PM7_LUMO_Energy_ev	2.454
PM7_COSMO_Area_square_ang	197.23
PM7_COSMO_Volue_cubic_ang	200.34
PM7_Electron_Affinity_ev	-2.454
PM7_Ionization_Energy_ev	5.386
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-1.466
PM7_Electronigativity_ev	1.466
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	0.27412704081632655
OPENEYE_Name	4-sulfobenzoate
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-1/fC7H5O5S/h10H/q-1
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:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,8,9,12,10,11,13/E:(1,2)(3,4)(8,9)(11,12)/CRV:13.6/rA:18nCCCCCCCO-OOOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6d10d11s12;s1;s2;s3;s4;s12;/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;-.866,-1.5,0;-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;-.433,4.2604,0;
Duplicates	ChEBI16309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16309.sdf