CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194776 (107959)

Formula C₈H₉NO₂S

MW 183.22

InChIKey LYHPPDODTUEXAN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

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 -0.37

logP 1.8918

PSA 75.49

MR 47.7243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.44575

PM7_Total_Energy_ev -2057.86693

PM7_Electronic_Energy_ev -10490.13702

PM7_Dipole_Debye 2.3549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 204.71

PM7_COSMO_Volue_cubic_ang 206.83

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.9600569179143004

OPENEYE_Name 2-ethylsulfanylpyridine-3-carboxylic acid

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

Canonical_SMILES CCSc1ncccc1C(=O)O

InChI 1/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(10,11)/F:7,8,1,2,3,4,5,6,9,11,10,12/rA:21nCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;d4;s4;;s7;d3s5;d6;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;2.7379,2.9972,0;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;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;3.0322,.2444,0;

Duplicates ChEBI194776

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.sdf

Formula	C₈H₉NO₂S
MW	183.22
InChIKey	LYHPPDODTUEXAN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
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	-0.37
logP	1.8918
PSA	75.49
MR	47.7243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.44575
PM7_Total_Energy_ev	-2057.86693
PM7_Electronic_Energy_ev	-10490.13702
PM7_Dipole_Debye	2.3549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	204.71
PM7_COSMO_Volue_cubic_ang	206.83
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.9600569179143004
OPENEYE_Name	2-ethylsulfanylpyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)SCC)C(=O)O
Canonical_SMILES	CCSc1ncccc1C(=O)O
InChI	1/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(10,11)/F:7,8,1,2,3,4,5,6,9,11,10,12/rA:21nCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;d4;s4;;s7;d3s5;d6;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;2.7379,2.9972,0;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;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;3.0322,.2444,0;
Duplicates	ChEBI194776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194776.sdf