CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185445 (2527233)

Formula C₁₀H₁₀O₃S

MW 210.25

InChIKey KJSSBFSCUWTMRW-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.0817

PSA 85.33

MR 56.8558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.87619

PM7_Total_Energy_ev -2425.56569

PM7_Electronic_Energy_ev -12864.01232

PM7_Dipole_Debye 3.00829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 237.76

PM7_COSMO_Volue_cubic_ang 243.73

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.1358023076923076

OPENEYE_Name (~{E})-3-(3-methoxy-4-sulfanyl-phenyl)prop-2-enoic acid

SMILES c1cc(c(cc1C=CC(=O)O)OC)S

Canonical_SMILES COc1cc(/C=C/C(=O)O)ccc1S

InChI 1/C10H10O3S/c1-13-8-6-7(2-4-9(8)14)3-5-10(11)12/h2-6,14H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O3S/c1-13-8-6-7(2-4-9(8)14)3-5-10(11)12/h2-6,14H,1H3,(H,11,12)/b5-3+

AuxInfo 1/1/N:10,1,7,2,8,3,4,5,6,9,11,12,13,14/E:(11,12)/F:10,1,7,2,8,3,4,5,6,9,12,11,13,14/rA:24nCCCCCCCCCCOOOSHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;w7;s8;;d9;s9;s5s10;s6;s1;s2;s3;s7;s8;s10;s10;s10;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.3886,3.3732,0;0,-3,0;1.7321,-3,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.7321,-3.5,0;-.433,3.2604,0;

Duplicates CHEMBL5185445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.sdf

Formula	C₁₀H₁₀O₃S
MW	210.25
InChIKey	KJSSBFSCUWTMRW-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.0817
PSA	85.33
MR	56.8558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.87619
PM7_Total_Energy_ev	-2425.56569
PM7_Electronic_Energy_ev	-12864.01232
PM7_Dipole_Debye	3.00829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	237.76
PM7_COSMO_Volue_cubic_ang	243.73
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.1358023076923076
OPENEYE_Name	(~{E})-3-(3-methoxy-4-sulfanyl-phenyl)prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)OC)S
Canonical_SMILES	COc1cc(/C=C/C(=O)O)ccc1S
InChI	1/C10H10O3S/c1-13-8-6-7(2-4-9(8)14)3-5-10(11)12/h2-6,14H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3S/c1-13-8-6-7(2-4-9(8)14)3-5-10(11)12/h2-6,14H,1H3,(H,11,12)/b5-3+
AuxInfo	1/1/N:10,1,7,2,8,3,4,5,6,9,11,12,13,14/E:(11,12)/F:10,1,7,2,8,3,4,5,6,9,12,11,13,14/rA:24nCCCCCCCCCCOOOSHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;w7;s8;;d9;s9;s5s10;s6;s1;s2;s3;s7;s8;s10;s10;s10;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.3886,3.3732,0;0,-3,0;1.7321,-3,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.7321,-3.5,0;-.433,3.2604,0;
Duplicates	CHEMBL5185445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185445.sdf