CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111288_s0 (12282)

Formula C₁₁H₁₄O₂S

MW 210.29

InChIKey FIYUTKNWTIBLTF-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.1681

PSA 76.1

MR 60.4958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.10211

PM7_Total_Energy_ev -2308.10561

PM7_Electronic_Energy_ev -13588.59739

PM7_Dipole_Debye 3.21129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 242.37

PM7_COSMO_Volue_cubic_ang 261.03

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.617350572028952

OPENEYE_Name (2~{R})-2-(p-tolylmethyl)-3-sulfanyl-propanoic acid

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

Canonical_SMILES SC[C@@H](C(=O)O)Cc1ccc(cc1)C

InChI 1/C11H14O2S/c1-8-2-4-9(5-3-8)6-10(7-14)11(12)13/h2-5,10,14H,6-7H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H14O2S/c1-8-2-4-9(5-3-8)6-10(7-14)11(12)13/h2-5,10,14H,6-7H2,1H3,(H,12,13)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,10,5,6,11,7,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,10,5,6,11,7,13,12,14/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;;s7s9s10;d7;s7;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,4.0104,0;0,-1,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;-.433,6.2604,0;

Duplicates CHEMBL111288_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.sdf

Formula	C₁₁H₁₄O₂S
MW	210.29
InChIKey	FIYUTKNWTIBLTF-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.1681
PSA	76.1
MR	60.4958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.10211
PM7_Total_Energy_ev	-2308.10561
PM7_Electronic_Energy_ev	-13588.59739
PM7_Dipole_Debye	3.21129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	242.37
PM7_COSMO_Volue_cubic_ang	261.03
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.617350572028952
OPENEYE_Name	(2~{R})-2-(p-tolylmethyl)-3-sulfanyl-propanoic acid
SMILES	c1cc(ccc1C)CC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc(cc1)C
InChI	1/C11H14O2S/c1-8-2-4-9(5-3-8)6-10(7-14)11(12)13/h2-5,10,14H,6-7H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H14O2S/c1-8-2-4-9(5-3-8)6-10(7-14)11(12)13/h2-5,10,14H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,10,5,6,11,7,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,10,5,6,11,7,13,12,14/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;;s7s9s10;d7;s7;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,4.0104,0;0,-1,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;-.433,6.2604,0;
Duplicates	CHEMBL111288_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111288_s0.sdf