CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109520_s0 (10230)

Formula C₁₀H₁₁FO₂S

MW 214.26

InChIKey DUQSOCRKCITNJR-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

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 1.82

logP 1.9988

PSA 76.1

MR 55.4878

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.56007

PM7_Total_Energy_ev -2610.17408

PM7_Electronic_Energy_ev -13882.97378

PM7_Dipole_Debye 3.86729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 230.73

PM7_COSMO_Volue_cubic_ang 249.76

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.7761999065857075

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

SMILES c1cc(ccc1CC(C(=O)O)CS)F

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

InChI 1/C10H11FO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H11FO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,10,6,7,13,11,12,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,9,5,10,6,7,13,12,11,14/E:(1,2)(3,4)/rA:25cCCCCCCCCCCOOFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;d7;s7;s6;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;

Duplicates CHEMBL109520_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.sdf

Formula	C₁₀H₁₁FO₂S
MW	214.26
InChIKey	DUQSOCRKCITNJR-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
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	1.82
logP	1.9988
PSA	76.1
MR	55.4878
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.56007
PM7_Total_Energy_ev	-2610.17408
PM7_Electronic_Energy_ev	-13882.97378
PM7_Dipole_Debye	3.86729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	230.73
PM7_COSMO_Volue_cubic_ang	249.76
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.7761999065857075
OPENEYE_Name	(2~{R})-2-[(4-fluorophenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)CS)F
Canonical_SMILES	SC[C@@H](C(=O)O)Cc1ccc(cc1)F
InChI	1/C10H11FO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H11FO2S/c11-9-3-1-7(2-4-9)5-8(6-14)10(12)13/h1-4,8,14H,5-6H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,10,6,7,13,11,12,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,9,5,10,6,7,13,12,11,14/E:(1,2)(3,4)/rA:25cCCCCCCCCCCOOFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;d7;s7;s6;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;
Duplicates	CHEMBL109520_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109520_s0.sdf