CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109996 (10781)

Formula C₈H₈O₄S

MW 200.21

InChIKey AZIKKAGXVJGGCR-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3877

PSA 105.56

MR 49.1683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.64568

PM7_Total_Energy_ev -2448.48119

PM7_Electronic_Energy_ev -12508.23962

PM7_Dipole_Debye 4.31253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 209.47

PM7_COSMO_Volue_cubic_ang 215.99

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.0707741228070176

OPENEYE_Name 3-hydroxy-4-methoxy-5-sulfanyl-benzoic acid

SMILES c1c(cc(c(c1O)OC)S)C(=O)O

Canonical_SMILES COc1c(O)cc(cc1S)C(=O)O

InChI 1/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,6,5,7,10,9,11,12,13/E:(10,11)/F:8,1,2,3,4,6,5,7,10,11,9,12,13/rA:21nCCCCCCCCOOOOSHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;;d7;s4;s7;s5s8;s6;s1;s2;s8;s8;s8;s10;s11;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1662,.2456,0;-2.164,-1.2544,0;-.433,3.2604,0;

Duplicates CHEMBL109996

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.sdf

Formula	C₈H₈O₄S
MW	200.21
InChIKey	AZIKKAGXVJGGCR-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3877
PSA	105.56
MR	49.1683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.64568
PM7_Total_Energy_ev	-2448.48119
PM7_Electronic_Energy_ev	-12508.23962
PM7_Dipole_Debye	4.31253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	209.47
PM7_COSMO_Volue_cubic_ang	215.99
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.0707741228070176
OPENEYE_Name	3-hydroxy-4-methoxy-5-sulfanyl-benzoic acid
SMILES	c1c(cc(c(c1O)OC)S)C(=O)O
Canonical_SMILES	COc1c(O)cc(cc1S)C(=O)O
InChI	1/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,6,5,7,10,9,11,12,13/E:(10,11)/F:8,1,2,3,4,6,5,7,10,11,9,12,13/rA:21nCCCCCCCCOOOOSHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;;d7;s4;s7;s5s8;s6;s1;s2;s8;s8;s8;s10;s11;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1662,.2456,0;-2.164,-1.2544,0;-.433,3.2604,0;
Duplicates	CHEMBL109996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109996.sdf