CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31559_s0 (9550)

Formula C₁₄H₁₆O₄S

MW 280.34

InChIKey YRSSFEUQNAXQMX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.5483

PSA 96.74

MR 75.2003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.31188

PM7_Total_Energy_ev -3294.30261

PM7_Electronic_Energy_ev -20846.7552

PM7_Dipole_Debye 2.7901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 309.12

PM7_COSMO_Volue_cubic_ang 332.95

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.9201266113111135

OPENEYE_Name (2~{R})-2-(acetylsulfanylmethyl)-4-oxo-4-(p-tolyl)butanoic acid

SMILES c1cc(ccc1C(=O)CC(C(=O)O)CSC(=O)C)C

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

InChI 1/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:10,11,3,4,1,2,12,13,6,9,5,14,7,8,17,15,16,18,19/E:(3,4)(5,6)(17,18)/F:10,11,3,4,1,2,12,13,6,9,5,14,7,8,17,15,18,16,19/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s7;;s8s12s13;d7;d8;d9;s8;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.2321,-2.866,0;4.3301,-2.5,0;0,3.0104,0;4.3301,-1.5,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;-.866,-1.5,0;.2321,-2.866,0;5.1962,-3,0;1.7321,-3.7321,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.8301,-1.5,0;3.8301,-1.5,0;4.3301,-1,0;1.116,-1.067,0;.616,-1.933,0;2.8481,-2.067,0;2.3481,-2.933,0;1.9821,-1.567,0;1.4821,-4.1651,0;

Duplicates ChEBI31559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.sdf

Formula	C₁₄H₁₆O₄S
MW	280.34
InChIKey	YRSSFEUQNAXQMX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.5483
PSA	96.74
MR	75.2003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.31188
PM7_Total_Energy_ev	-3294.30261
PM7_Electronic_Energy_ev	-20846.7552
PM7_Dipole_Debye	2.7901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	309.12
PM7_COSMO_Volue_cubic_ang	332.95
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.9201266113111135
OPENEYE_Name	(2~{R})-2-(acetylsulfanylmethyl)-4-oxo-4-(p-tolyl)butanoic acid
SMILES	c1cc(ccc1C(=O)CC(C(=O)O)CSC(=O)C)C
Canonical_SMILES	CC(=O)SC[C@@H](C(=O)O)CC(=O)c1ccc(cc1)C
InChI	1/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:10,11,3,4,1,2,12,13,6,9,5,14,7,8,17,15,16,18,19/E:(3,4)(5,6)(17,18)/F:10,11,3,4,1,2,12,13,6,9,5,14,7,8,17,15,18,16,19/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s7;;s8s12s13;d7;d8;d9;s8;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.2321,-2.866,0;4.3301,-2.5,0;0,3.0104,0;4.3301,-1.5,0;.866,-1.5,0;2.5981,-2.5,0;1.7321,-2,0;-.866,-1.5,0;.2321,-2.866,0;5.1962,-3,0;1.7321,-3.7321,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.8301,-1.5,0;3.8301,-1.5,0;4.3301,-1,0;1.116,-1.067,0;.616,-1.933,0;2.8481,-2.067,0;2.3481,-2.933,0;1.9821,-1.567,0;1.4821,-4.1651,0;
Duplicates	ChEBI31559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31559_s0.sdf