CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18814 (7056)

Formula C₁₀H₆O₇S

MW 270.21

InChIKey ZRICKMGOUHGYSD-YXQZLTFINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.3866

PSA 137.35

MR 60.0006

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.42667

PM7_Total_Energy_ev -3554.49765

PM7_Electronic_Energy_ev -19398.78257

PM7_Dipole_Debye 7.36062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.179

PM7_LUMO_Energy_ev 4.729

PM7_COSMO_Area_square_ang 253.69

PM7_COSMO_Volue_cubic_ang 268.51

PM7_Electron_Affinity_ev -4.729

PM7_Ionization_Energy_ev 3.179

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev 0.775

PM7_Electronigativity_ev -0.775

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 0.07595156803237228

OPENEYE_Name (~{Z})-4-(2-hydroxy-5-sulfonato-phenyl)-2-oxo-but-3-enoate

SMILES c1cc(cc(c1O)C=CC(=O)C(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OC(=O)C(=O)/C=Cc1cc(ccc1O)S(=O)(=O)O

InChI 1/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/fC10H6O7S/q-2

InChI_3D 1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/b3-1-

AuxInfo 1/1/N:7,2,8,1,3,4,6,5,9,10,17,13,11,14,12,15,16,18/E:(13,14)(15,16,17)/F:m/E:m/CRV:18.6/rA:24nCCCCCCCCCCO-O-OOOOOSHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;w7;s8;s9;s10;;d9;d10;;;s5;s6s12d15d16;s1;s2;s3;s7;s8;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;0,4.0104,0;3.4634,-1.0063,0;4.333,1.4925,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;.433,-1.25,0;

Duplicates ChEBI18814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.sdf

Formula	C₁₀H₆O₇S
MW	270.21
InChIKey	ZRICKMGOUHGYSD-YXQZLTFINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.3866
PSA	137.35
MR	60.0006
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.42667
PM7_Total_Energy_ev	-3554.49765
PM7_Electronic_Energy_ev	-19398.78257
PM7_Dipole_Debye	7.36062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.179
PM7_LUMO_Energy_ev	4.729
PM7_COSMO_Area_square_ang	253.69
PM7_COSMO_Volue_cubic_ang	268.51
PM7_Electron_Affinity_ev	-4.729
PM7_Ionization_Energy_ev	3.179
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	0.775
PM7_Electronigativity_ev	-0.775
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	0.07595156803237228
OPENEYE_Name	(~{Z})-4-(2-hydroxy-5-sulfonato-phenyl)-2-oxo-but-3-enoate
SMILES	c1cc(cc(c1O)C=CC(=O)C(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)C(=O)/C=Cc1cc(ccc1O)S(=O)(=O)O
InChI	1/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/fC10H6O7S/q-2
InChI_3D	1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/b3-1-
AuxInfo	1/1/N:7,2,8,1,3,4,6,5,9,10,17,13,11,14,12,15,16,18/E:(13,14)(15,16,17)/F:m/E:m/CRV:18.6/rA:24nCCCCCCCCCCO-O-OOOOOSHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;w7;s8;s9;s10;;d9;d10;;;s5;s6s12d15d16;s1;s2;s3;s7;s8;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;0,4.0104,0;3.4634,-1.0063,0;4.333,1.4925,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;.433,-1.25,0;
Duplicates	ChEBI18814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18814.sdf