CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190128 (2532303)

Formula C₁₄H₁₅NO₅S

MW 309.34

InChIKey KAORCGLMULRBHG-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.5139

PSA 113.1

MR 79.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.3091

PM7_Total_Energy_ev -3761.31794

PM7_Electronic_Energy_ev -24451.73377

PM7_Dipole_Debye 2.45529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 316.94

PM7_COSMO_Volue_cubic_ang 346.78

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.227861830448412

OPENEYE_Name 3-[(5,6-dimethoxybenzothiophene-2-carbonyl)amino]propanoic acid

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)NCCC(=O)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)NCCC(=O)O

InChI 1/C14H15NO5S/c1-19-9-5-8-6-12(14(18)15-4-3-13(16)17)21-11(8)7-10(9)20-2/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H15NO5S/c1-19-9-5-8-6-12(14(18)15-4-3-13(16)17)21-11(8)7-10(9)20-2/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,7,8,10,9,15,17,18,16,19,20,21/E:(16,17)/F:11,12,13,14,1,2,3,4,5,6,7,8,10,9,15,18,17,16,19,20,21/rA:36nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;s13;s9s14;d9;d10;s10;s5s11;s6s12;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;-1.732,-.0025,0;-.8705,2.5032,0;6.7857,1.3685,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;8.2858,.5026,0;8.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;8.7857,2.2347,0;

Duplicates CHEMBL5190128

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.sdf

Formula	C₁₄H₁₅NO₅S
MW	309.34
InChIKey	KAORCGLMULRBHG-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.5139
PSA	113.1
MR	79.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.3091
PM7_Total_Energy_ev	-3761.31794
PM7_Electronic_Energy_ev	-24451.73377
PM7_Dipole_Debye	2.45529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	316.94
PM7_COSMO_Volue_cubic_ang	346.78
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.227861830448412
OPENEYE_Name	3-[(5,6-dimethoxybenzothiophene-2-carbonyl)amino]propanoic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)NCCC(=O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)NCCC(=O)O
InChI	1/C14H15NO5S/c1-19-9-5-8-6-12(14(18)15-4-3-13(16)17)21-11(8)7-10(9)20-2/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H15NO5S/c1-19-9-5-8-6-12(14(18)15-4-3-13(16)17)21-11(8)7-10(9)20-2/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,7,8,10,9,15,17,18,16,19,20,21/E:(16,17)/F:11,12,13,14,1,2,3,4,5,6,7,8,10,9,15,18,17,16,19,20,21/rA:36nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;s13;s9s14;d9;d10;s10;s5s11;s6s12;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;-1.732,-.0025,0;-.8705,2.5032,0;6.7857,1.3685,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;8.2858,.5026,0;8.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;8.7857,2.2347,0;
Duplicates	CHEMBL5190128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190128.sdf