CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108812_s0 (9442)

Formula C₁₀H₁₀F₂O₂S

MW 232.25

InChIKey CNIZWIVYXHOTIG-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

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 1.96

logP 2.1379

PSA 76.1

MR 55.4458

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.02853

PM7_Total_Energy_ev -3062.23674

PM7_Electronic_Energy_ev -15904.92857

PM7_Dipole_Debye 5.40719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 237.76

PM7_COSMO_Volue_cubic_ang 258.52

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.8774963785046728

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

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

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

InChI 1/C10H10F2O2S/c11-8-2-1-6(4-9(8)12)3-7(5-15)10(13)14/h1-2,4,7,15H,3,5H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H10F2O2S/c11-8-2-1-6(4-9(8)12)3-7(5-15)10(13)14/h1-2,4,7,15H,3,5H2,(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:1,2,8,3,9,4,10,5,6,7,13,14,11,12,15/E:(13,14)/F:1,2,8,3,9,4,10,5,6,7,13,14,12,11,15/rA:25cCCCCCCCCCCOOFFSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;s7s8s9;d7;s7;s5;s6;s9;s1;s2;s3;s8;s8;s9;s9;s10;s12;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;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-1.735,2.0001,0;0,3.0104,0;4.3287,-1.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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 CHEMBL108812_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.sdf

Formula	C₁₀H₁₀F₂O₂S
MW	232.25
InChIKey	CNIZWIVYXHOTIG-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
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	1.96
logP	2.1379
PSA	76.1
MR	55.4458
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.02853
PM7_Total_Energy_ev	-3062.23674
PM7_Electronic_Energy_ev	-15904.92857
PM7_Dipole_Debye	5.40719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	237.76
PM7_COSMO_Volue_cubic_ang	258.52
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.8774963785046728
OPENEYE_Name	(2~{R})-2-[(3,4-difluorophenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)CS)F)F
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc(c(c1)F)F
InChI	1/C10H10F2O2S/c11-8-2-1-6(4-9(8)12)3-7(5-15)10(13)14/h1-2,4,7,15H,3,5H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H10F2O2S/c11-8-2-1-6(4-9(8)12)3-7(5-15)10(13)14/h1-2,4,7,15H,3,5H2,(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:1,2,8,3,9,4,10,5,6,7,13,14,11,12,15/E:(13,14)/F:1,2,8,3,9,4,10,5,6,7,13,14,12,11,15/rA:25cCCCCCCCCCCOOFFSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;s7s8s9;d7;s7;s5;s6;s9;s1;s2;s3;s8;s8;s9;s9;s10;s12;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;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-1.735,2.0001,0;0,3.0104,0;4.3287,-1.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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	CHEMBL108812_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108812_s0.sdf