CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111619_s0 (12672)

Formula C₁₂H₁₆O₂S

MW 224.32

InChIKey LFOJGJAKJSHZSB-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

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 2.28

logP 2.4765

PSA 76.1

MR 65.4618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.08372

PM7_Total_Energy_ev -2458.11635

PM7_Electronic_Energy_ev -15493.30186

PM7_Dipole_Debye 4.00142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 254.55

PM7_COSMO_Volue_cubic_ang 284.61

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.622021740399206

OPENEYE_Name (2~{R})-2-[(2,3-dimethylphenyl)methyl]-3-sulfanyl-propanoic acid

SMILES c1cc(c(c(c1)CC(C(=O)O)CS)C)C

Canonical_SMILES Cc1c(C[C@H](C(=O)O)CS)cccc1C

InChI 1/C12H16O2S/c1-8-4-3-5-10(9(8)2)6-11(7-15)12(13)14/h3-5,11,15H,6-7H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O2S/c1-8-4-3-5-10(9(8)2)6-11(7-15)12(13)14/h3-5,11,15H,6-7H2,1-2H3,(H,13,14)/t11-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,10,11,4,6,5,12,7,13,14,15/E:(13,14)/F:8,9,1,2,3,10,11,4,6,5,12,7,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s6;s5;;s7s10s11;d7;s7;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.0999,1.6301,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;2.5974,.7655,0;4.0999,1.6271,0;4.3375,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;4.3487,1.1934,0;4.339,3.9925,0;

Duplicates CHEMBL111619_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.sdf

Formula	C₁₂H₁₆O₂S
MW	224.32
InChIKey	LFOJGJAKJSHZSB-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
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	2.28
logP	2.4765
PSA	76.1
MR	65.4618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.08372
PM7_Total_Energy_ev	-2458.11635
PM7_Electronic_Energy_ev	-15493.30186
PM7_Dipole_Debye	4.00142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	254.55
PM7_COSMO_Volue_cubic_ang	284.61
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.622021740399206
OPENEYE_Name	(2~{R})-2-[(2,3-dimethylphenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1cc(c(c(c1)CC(C(=O)O)CS)C)C
Canonical_SMILES	Cc1c(C[C@H](C(=O)O)CS)cccc1C
InChI	1/C12H16O2S/c1-8-4-3-5-10(9(8)2)6-11(7-15)12(13)14/h3-5,11,15H,6-7H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2S/c1-8-4-3-5-10(9(8)2)6-11(7-15)12(13)14/h3-5,11,15H,6-7H2,1-2H3,(H,13,14)/t11-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,10,11,4,6,5,12,7,13,14,15/E:(13,14)/F:8,9,1,2,3,10,11,4,6,5,12,7,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s6;s5;;s7s10s11;d7;s7;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.0999,1.6301,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;2.5974,.7655,0;4.0999,1.6271,0;4.3375,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;4.3487,1.1934,0;4.339,3.9925,0;
Duplicates	CHEMBL111619_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111619_s0.sdf