CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193826_s0 (107149)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey DJLDNMBLBSDGQR-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 2.1371

PSA 109.28

MR 55.0146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36

PM7_Total_Energy_ev -3189.20811

PM7_Electronic_Energy_ev -17554.10615

PM7_Dipole_Debye 3.58919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 244.05

PM7_COSMO_Volue_cubic_ang 257.67

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.8987031863814927

OPENEYE_Name (2~{R})-2-(4-sulfooxyphenyl)propanoic acid

SMILES c1cc(ccc1C(C(=O)O)C)OS(=O)(=O)O

Canonical_SMILES C[C@H](c1ccc(cc1)OS(=O)(=O)O)C(=O)O

InChI 1/C9H10O6S/c1-6(9(10)11)7-2-4-8(5-3-7)15-16(12,13)14/h2-6H,1H3,(H,10,11)(H,12,13,14)/f/h10,12H

InChI_3D 1S/C9H10O6S/c1-6(9(10)11)7-2-4-8(5-3-7)15-16(12,13)14/h2-6H,1H3,(H,10,11)(H,12,13,14)/t6-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,13,11,12,14,15,16/E:(2,3)(4,5)(10,11)(12,13,14)/F:8,1,2,3,4,9,5,6,7,13,10,14,11,12,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;;;s7;;s6;d11d12s14s15;s1;s2;s3;s4;s8;s8;s8;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-3.25,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.866,-3.75,0;-2.1651,4.5104,0;

Duplicates ChEBI193826_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	DJLDNMBLBSDGQR-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	2.1371
PSA	109.28
MR	55.0146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36
PM7_Total_Energy_ev	-3189.20811
PM7_Electronic_Energy_ev	-17554.10615
PM7_Dipole_Debye	3.58919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	244.05
PM7_COSMO_Volue_cubic_ang	257.67
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.8987031863814927
OPENEYE_Name	(2~{R})-2-(4-sulfooxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(C(=O)O)C)OS(=O)(=O)O
Canonical_SMILES	C[C@H](c1ccc(cc1)OS(=O)(=O)O)C(=O)O
InChI	1/C9H10O6S/c1-6(9(10)11)7-2-4-8(5-3-7)15-16(12,13)14/h2-6H,1H3,(H,10,11)(H,12,13,14)/f/h10,12H
InChI_3D	1S/C9H10O6S/c1-6(9(10)11)7-2-4-8(5-3-7)15-16(12,13)14/h2-6H,1H3,(H,10,11)(H,12,13,14)/t6-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,13,11,12,14,15,16/E:(2,3)(4,5)(10,11)(12,13,14)/F:8,1,2,3,4,9,5,6,7,13,10,14,11,12,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;;;s7;;s6;d11d12s14s15;s1;s2;s3;s4;s8;s8;s8;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-3.25,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.866,-3.75,0;-2.1651,4.5104,0;
Duplicates	ChEBI193826_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193826_s0.sdf