CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28947_s0 (8507)

Formula C₆H₆O₇S

MW 222.17

InChIKey WEEOYKXHMIPYQX-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP 0.239

PSA 126.35

MR 41.9986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.85231

PM7_Total_Energy_ev -3061.24689

PM7_Electronic_Energy_ev -15860.81936

PM7_Dipole_Debye 2.69419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.077

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 199.63

PM7_COSMO_Volue_cubic_ang 212.83

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 11.077

PM7_Energy_Gap_ev 9.833

PM7_Global_Hardness_ev 4.9165

PM7_Global_Softness_ev 0.20339672531272246

PM7_Chemical_Potential_ev -6.1605

PM7_Electronigativity_ev 6.1605

PM7_Back_Donation_Energy_ev -1.229125

PM7_Electrophilicity_ev 3.8596318773517746

OPENEYE_Name 2-[(2~{S})-5-oxo-2-sulfo-2-furyl]acetic acid

SMILES C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O

Canonical_SMILES OC(=O)C[C@@]1(C=CC(=O)O1)S(=O)(=O)O

InChI 1/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/f/h7,10H

InChI_3D 1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/t6-/m1/s1

AuxInfo 1/1/N:1,2,6,4,3,5,8,12,7,9,10,13,11,14/E:(7,8)(10,11,12)/F:1,2,6,4,3,5,12,8,7,13,9,10,11,14/E:(11,12)/CRV:14.6/rA:20cCCCCCCOOOOOOOSHHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;;;s3s5;s4;;s5d9d10s13;s1;s2;s6;s6;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;3.8236,-.1711,0;1.3133,.9518,0;2.9108,.2372,0;-1.2577,1.2604,0;3.9264,-1.1658,0;1.3244,2.9673,0;3.0554,1.9655,0;.5008,1.5426,0;4.6336,.4153,0;2.6908,3.3319,0;2.1899,2.4664,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7066,-.2192,0;3.1149,.6937,0;5.0901,.2111,0;2.4413,3.7652,0;

Duplicates ChEBI28947_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.sdf

Formula	C₆H₆O₇S
MW	222.17
InChIKey	WEEOYKXHMIPYQX-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	0.239
PSA	126.35
MR	41.9986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.85231
PM7_Total_Energy_ev	-3061.24689
PM7_Electronic_Energy_ev	-15860.81936
PM7_Dipole_Debye	2.69419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.077
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	199.63
PM7_COSMO_Volue_cubic_ang	212.83
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	11.077
PM7_Energy_Gap_ev	9.833
PM7_Global_Hardness_ev	4.9165
PM7_Global_Softness_ev	0.20339672531272246
PM7_Chemical_Potential_ev	-6.1605
PM7_Electronigativity_ev	6.1605
PM7_Back_Donation_Energy_ev	-1.229125
PM7_Electrophilicity_ev	3.8596318773517746
OPENEYE_Name	2-[(2~{S})-5-oxo-2-sulfo-2-furyl]acetic acid
SMILES	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O
Canonical_SMILES	OC(=O)C[C@@]1(C=CC(=O)O1)S(=O)(=O)O
InChI	1/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/f/h7,10H
InChI_3D	1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/t6-/m1/s1
AuxInfo	1/1/N:1,2,6,4,3,5,8,12,7,9,10,13,11,14/E:(7,8)(10,11,12)/F:1,2,6,4,3,5,12,8,7,13,9,10,11,14/E:(11,12)/CRV:14.6/rA:20cCCCCCCOOOOOOOSHHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;;;s3s5;s4;;s5d9d10s13;s1;s2;s6;s6;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;3.8236,-.1711,0;1.3133,.9518,0;2.9108,.2372,0;-1.2577,1.2604,0;3.9264,-1.1658,0;1.3244,2.9673,0;3.0554,1.9655,0;.5008,1.5426,0;4.6336,.4153,0;2.6908,3.3319,0;2.1899,2.4664,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7066,-.2192,0;3.1149,.6937,0;5.0901,.2111,0;2.4413,3.7652,0;
Duplicates	ChEBI28947_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28947_s0.sdf