CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20479_s0 (7237)

Formula C₆H₄O₇S

MW 220.15

InChIKey WEEOYKXHMIPYQX-BTXITBJCNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP 0.239

PSA 126.35

MR 41.9986

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.60647

PM7_Total_Energy_ev -3035.84576

PM7_Electronic_Energy_ev -15238.15499

PM7_Dipole_Debye 4.69139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.999

PM7_LUMO_Energy_ev 6.227

PM7_COSMO_Area_square_ang 195.52

PM7_COSMO_Volue_cubic_ang 210.43

PM7_Electron_Affinity_ev -6.227

PM7_Ionization_Energy_ev 1.999

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev 2.114

PM7_Electronigativity_ev -2.114

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 0.5432769268174082

OPENEYE_Name 2-[(2~{S})-5-oxo-2-sulfonato-2-furyl]acetate

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)/p-2/fC6H4O7S/q-2

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:1,2,6,4,3,5,7,10,9,8,11,12,13,14/E:(7,8)(10,11,12)/F:m/E:m/CRV:14.6/rA:18cCCCCCCO-O-OOOOOSHHHH/rB:d1;s1;;s2;s4s5;s4;;d3;d4;;;s3s5;s5s8d11d12;s1;s2;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;3.8236,-.1711,0;1.3133,.9518,0;2.9108,.2372,0;4.6336,.4153,0;2.6908,3.3319,0;-1.2577,1.2604,0;3.9264,-1.1658,0;1.3244,2.9673,0;3.0554,1.9655,0;.5008,1.5426,0;2.1899,2.4664,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7066,-.2192,0;3.1149,.6937,0;

Duplicates ChEBI20479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.sdf

Formula	C₆H₄O₇S
MW	220.15
InChIKey	WEEOYKXHMIPYQX-BTXITBJCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	0.239
PSA	126.35
MR	41.9986
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.60647
PM7_Total_Energy_ev	-3035.84576
PM7_Electronic_Energy_ev	-15238.15499
PM7_Dipole_Debye	4.69139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.999
PM7_LUMO_Energy_ev	6.227
PM7_COSMO_Area_square_ang	195.52
PM7_COSMO_Volue_cubic_ang	210.43
PM7_Electron_Affinity_ev	-6.227
PM7_Ionization_Energy_ev	1.999
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	2.114
PM7_Electronigativity_ev	-2.114
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	0.5432769268174082
OPENEYE_Name	2-[(2~{S})-5-oxo-2-sulfonato-2-furyl]acetate
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)/p-2/fC6H4O7S/q-2
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:1,2,6,4,3,5,7,10,9,8,11,12,13,14/E:(7,8)(10,11,12)/F:m/E:m/CRV:14.6/rA:18cCCCCCCO-O-OOOOOSHHHH/rB:d1;s1;;s2;s4s5;s4;;d3;d4;;;s3s5;s5s8d11d12;s1;s2;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;3.8236,-.1711,0;1.3133,.9518,0;2.9108,.2372,0;4.6336,.4153,0;2.6908,3.3319,0;-1.2577,1.2604,0;3.9264,-1.1658,0;1.3244,2.9673,0;3.0554,1.9655,0;.5008,1.5426,0;2.1899,2.4664,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7066,-.2192,0;3.1149,.6937,0;
Duplicates	ChEBI20479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20479_s0.sdf