CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108489_s0 (9088)

Formula C₁₂H₁₆O₂S

MW 224.32

InChIKey GGXRORDBMSLCRD-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 -89.93409

PM7_Total_Energy_ev -2458.21337

PM7_Electronic_Energy_ev -15295.32671

PM7_Dipole_Debye 2.77253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 259.12

PM7_COSMO_Volue_cubic_ang 284.23

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.595892690331621

OPENEYE_Name (2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-sulfanyl-propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)CS)C)C

Canonical_SMILES SC[C@@H](C(=O)O)Cc1ccc(c(c1)C)C

InChI 1/C12H16O2S/c1-8-3-4-10(5-9(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/c1-8-3-4-10(5-9(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:8,9,2,1,3,10,11,5,6,4,12,7,13,14,15/E:(13,14)/F:8,9,2,1,3,10,11,5,6,4,12,7,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s6;s4;;s7s10s11;d7;s7;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.0968,-1.3689,0;2.5956,-2.2371,0;4.3287,-1.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;1.9834,.4289,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.345,-2.6697,0;4.7621,-1.2582,0;

Duplicates CHEMBL108489_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.sdf

Formula	C₁₂H₁₆O₂S
MW	224.32
InChIKey	GGXRORDBMSLCRD-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	-89.93409
PM7_Total_Energy_ev	-2458.21337
PM7_Electronic_Energy_ev	-15295.32671
PM7_Dipole_Debye	2.77253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	259.12
PM7_COSMO_Volue_cubic_ang	284.23
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.595892690331621
OPENEYE_Name	(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)CS)C)C
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc(c(c1)C)C
InChI	1/C12H16O2S/c1-8-3-4-10(5-9(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/c1-8-3-4-10(5-9(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:8,9,2,1,3,10,11,5,6,4,12,7,13,14,15/E:(13,14)/F:8,9,2,1,3,10,11,5,6,4,12,7,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s6;s4;;s7s10s11;d7;s7;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.0968,-1.3689,0;2.5956,-2.2371,0;4.3287,-1.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;1.9834,.4289,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.345,-2.6697,0;4.7621,-1.2582,0;
Duplicates	CHEMBL108489_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108489_s0.sdf