CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194290 (107558)

Formula C₁₃H₁₁NO₄S

MW 277.29

InChIKey DPMSHSCAQSPBKZ-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP 2.8233

PSA 115.73

MR 71.4006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.76695

PM7_Total_Energy_ev -3289.70849

PM7_Electronic_Energy_ev -21585.9266

PM7_Dipole_Debye 1.62442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 269.7

PM7_COSMO_Volue_cubic_ang 309.21

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.056699619771863

OPENEYE_Name 2,6-dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid

SMILES c1cscc1c2c(c(nc(c2C(=O)O)C)C)C(=O)O

Canonical_SMILES OC(=O)c1c(C)nc(c(c1c1cscc1)C(=O)O)C

InChI 1/C13H11NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5H,1-2H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H11NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5H,1-2H3,(H,15,16)(H,17,18)

AuxInfo 1/1/N:12,13,1,2,3,8,9,4,6,7,5,10,11,14,15,17,16,18,19/E:(1,2)(6,7)(9,10)(12,13)(15,16,17,18)/gE:(1,2)/F:12,13,1,2,3,8,9,4,6,7,5,10,11,14,17,15,18,16,19/E:(1,2)(6,7)(9,10)(12,13)(15,17)(16,18)/rA:30nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;s5;s6;d7;s6;s7;s8;s9;d8s9;d10;d11;s10;s11;s2s3;s1;s2;s3;s12;s12;s12;s13;s13;s13;s17;s18;/rC:.8109,-2.3377,0;.5006,-3.2882,0;-.811,-2.3377,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-.4998,-3.2929,0;1.2865,-2.1832,0;.7951,-3.6923,0;-1.2865,-2.1831,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.0322,.2444,0;3.0322,.2444,0;

Duplicates ChEBI194290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.sdf

Formula	C₁₃H₁₁NO₄S
MW	277.29
InChIKey	DPMSHSCAQSPBKZ-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	2.8233
PSA	115.73
MR	71.4006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.76695
PM7_Total_Energy_ev	-3289.70849
PM7_Electronic_Energy_ev	-21585.9266
PM7_Dipole_Debye	1.62442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	269.7
PM7_COSMO_Volue_cubic_ang	309.21
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.056699619771863
OPENEYE_Name	2,6-dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid
SMILES	c1cscc1c2c(c(nc(c2C(=O)O)C)C)C(=O)O
Canonical_SMILES	OC(=O)c1c(C)nc(c(c1c1cscc1)C(=O)O)C
InChI	1/C13H11NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5H,1-2H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H11NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5H,1-2H3,(H,15,16)(H,17,18)
AuxInfo	1/1/N:12,13,1,2,3,8,9,4,6,7,5,10,11,14,15,17,16,18,19/E:(1,2)(6,7)(9,10)(12,13)(15,16,17,18)/gE:(1,2)/F:12,13,1,2,3,8,9,4,6,7,5,10,11,14,17,15,18,16,19/E:(1,2)(6,7)(9,10)(12,13)(15,17)(16,18)/rA:30nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;s5;s6;d7;s6;s7;s8;s9;d8s9;d10;d11;s10;s11;s2s3;s1;s2;s3;s12;s12;s12;s13;s13;s13;s17;s18;/rC:.8109,-2.3377,0;.5006,-3.2882,0;-.811,-2.3377,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-.4998,-3.2929,0;1.2865,-2.1832,0;.7951,-3.6923,0;-1.2865,-2.1831,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.0322,.2444,0;3.0322,.2444,0;
Duplicates	ChEBI194290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194290.sdf