CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194905 (108093)

Formula C₇H₇NO₂S

MW 169.2

InChIKey COPSJQVPEUUOKY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 1.5017

PSA 75.49

MR 42.9173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.81926

PM7_Total_Energy_ev -1907.88099

PM7_Electronic_Energy_ev -9167.94736

PM7_Dipole_Debye 2.53859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 186.35

PM7_COSMO_Volue_cubic_ang 187.45

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.989028258064516

OPENEYE_Name 2-methylsulfanylpyridine-3-carboxylic acid

SMILES c1cc(c(nc1)SC)C(=O)O

Canonical_SMILES CSc1ncccc1C(=O)O

InChI 1/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(9,10)/F:7,1,2,3,4,5,6,8,10,9,11/rA:18nCCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;d4;s4;;d3s5;d6;s6;s5s7;s1;s2;s3;s7;s7;s7;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;1.7379,3.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.0322,.2444,0;

Duplicates ChEBI194905

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.sdf

Formula	C₇H₇NO₂S
MW	169.2
InChIKey	COPSJQVPEUUOKY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	1.5017
PSA	75.49
MR	42.9173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.81926
PM7_Total_Energy_ev	-1907.88099
PM7_Electronic_Energy_ev	-9167.94736
PM7_Dipole_Debye	2.53859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	186.35
PM7_COSMO_Volue_cubic_ang	187.45
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.989028258064516
OPENEYE_Name	2-methylsulfanylpyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)SC)C(=O)O
Canonical_SMILES	CSc1ncccc1C(=O)O
InChI	1/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(9,10)/F:7,1,2,3,4,5,6,8,10,9,11/rA:18nCCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;d4;s4;;d3s5;d6;s6;s5s7;s1;s2;s3;s7;s7;s7;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;1.7379,3.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.0322,.2444,0;
Duplicates	ChEBI194905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194905.sdf