CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194765 (107949)

Formula C₁₂H₁₅NO₂S

MW 237.32

InChIKey IJNZNXQLANOYJT-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.1232

PSA 77.57

MR 67.626

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.73176

PM7_Total_Energy_ev -2628.88332

PM7_Electronic_Energy_ev -17044.74365

PM7_Dipole_Debye 5.03889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 258.56

PM7_COSMO_Volue_cubic_ang 293.54

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.5415347677687055

OPENEYE_Name 3-(1,1-diethylprop-2-ynylamino)thiophene-2-carboxylic acid

SMILES C#CC(CC)(CC)Nc1ccsc1C(=O)O

Canonical_SMILES CCC(Nc1ccsc1C(=O)O)(C#C)CC

InChI 1/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)

AuxInfo 1/1/N:1,8,9,2,10,11,3,4,5,6,7,12,13,14,15,16/E:(2,3)(5,6)(14,15)/F:1,8,9,2,10,11,3,4,5,6,7,12,13,15,14,16/E:(2,3)(5,6)/rA:31nCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:t1;;d3;s3;d5;s6;;;s8;s9;s2s10s11;s5s12;d7;s7;s4s6;s1;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s15;/rC:.8049,-4.1562,0;1.2127,-3.2431,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;3.4467,-3.1458,0;.2997,-2.8353,0;2.5336,-2.7379,0;.7075,-1.9222,0;1.6206,-2.3301,0;2.0284,-1.417,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;.601,-4.6127,0;-.2944,-.4041,0;-.7821,1.1061,0;3.2428,-3.6023,0;3.6506,-2.6892,0;3.9032,-3.3497,0;-.1568,-2.6314,0;.7562,-3.0392,0;.0958,-3.2918,0;2.7375,-2.2814,0;2.3297,-3.1944,0;.251,-1.7183,0;.9114,-1.4657,0;2.5257,-1.3654,0;2.9498,2.3912,0;

Duplicates ChEBI194765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.sdf

Formula	C₁₂H₁₅NO₂S
MW	237.32
InChIKey	IJNZNXQLANOYJT-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.1232
PSA	77.57
MR	67.626
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.73176
PM7_Total_Energy_ev	-2628.88332
PM7_Electronic_Energy_ev	-17044.74365
PM7_Dipole_Debye	5.03889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	258.56
PM7_COSMO_Volue_cubic_ang	293.54
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.5415347677687055
OPENEYE_Name	3-(1,1-diethylprop-2-ynylamino)thiophene-2-carboxylic acid
SMILES	C#CC(CC)(CC)Nc1ccsc1C(=O)O
Canonical_SMILES	CCC(Nc1ccsc1C(=O)O)(C#C)CC
InChI	1/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)
AuxInfo	1/1/N:1,8,9,2,10,11,3,4,5,6,7,12,13,14,15,16/E:(2,3)(5,6)(14,15)/F:1,8,9,2,10,11,3,4,5,6,7,12,13,15,14,16/E:(2,3)(5,6)/rA:31nCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:t1;;d3;s3;d5;s6;;;s8;s9;s2s10s11;s5s12;d7;s7;s4s6;s1;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s15;/rC:.8049,-4.1562,0;1.2127,-3.2431,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;3.4467,-3.1458,0;.2997,-2.8353,0;2.5336,-2.7379,0;.7075,-1.9222,0;1.6206,-2.3301,0;2.0284,-1.417,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;.601,-4.6127,0;-.2944,-.4041,0;-.7821,1.1061,0;3.2428,-3.6023,0;3.6506,-2.6892,0;3.9032,-3.3497,0;-.1568,-2.6314,0;.7562,-3.0392,0;.0958,-3.2918,0;2.7375,-2.2814,0;2.3297,-3.1944,0;.251,-1.7183,0;.9114,-1.4657,0;2.5257,-1.3654,0;2.9498,2.3912,0;
Duplicates	ChEBI194765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194765.sdf