CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187691 (2529617)

Formula C₁₃H₈N₂O₃S

MW 272.28

InChIKey FWXYUFQKPJMQEC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 2.5536

PSA 111.29

MR 70.8045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.91147

PM7_Total_Energy_ev -3138.55842

PM7_Electronic_Energy_ev -19085.9477

PM7_Dipole_Debye 2.52105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 270.61

PM7_COSMO_Volue_cubic_ang 291.41

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 3.8889204545454548

OPENEYE_Name 2-(1~{H}-indole-3-carbonyl)thiazole-4-carboxylic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)c3nc(cs3)C(=O)O

Canonical_SMILES O=C(c1c[nH]c2c1cccc2)c1scc(n1)C(=O)O

InChI 1/C13H8N2O3S/c16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,14H,(H,17,18)/f/h17H

InChI_3D 1S/C13H8N2O3S/c16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,14H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,16,17,18,19/E:(17,18)/F:1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,16,18,17,19/rA:27nCCCCCCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6;;s8s11;s10;s10d11;s5s9;d12;d13;s13;s6s11;s1;s2;s3;s4;s5;s6;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.5938,-1.3017,0;3.9809,-1.4715,0;3.0028,-1.2636,0;6.5074,-.895,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;7.3164,-1.4828,0;6.612,.0996,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.7197,-2.6506,0;2.8483,1.7924,0;7.0687,.3029,0;

Duplicates CHEMBL5187691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.sdf

Formula	C₁₃H₈N₂O₃S
MW	272.28
InChIKey	FWXYUFQKPJMQEC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	2.5536
PSA	111.29
MR	70.8045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.91147
PM7_Total_Energy_ev	-3138.55842
PM7_Electronic_Energy_ev	-19085.9477
PM7_Dipole_Debye	2.52105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	270.61
PM7_COSMO_Volue_cubic_ang	291.41
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	3.8889204545454548
OPENEYE_Name	2-(1~{H}-indole-3-carbonyl)thiazole-4-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)c3nc(cs3)C(=O)O
Canonical_SMILES	O=C(c1c[nH]c2c1cccc2)c1scc(n1)C(=O)O
InChI	1/C13H8N2O3S/c16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,14H,(H,17,18)/f/h17H
InChI_3D	1S/C13H8N2O3S/c16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,14H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,16,17,18,19/E:(17,18)/F:1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,16,18,17,19/rA:27nCCCCCCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6;;s8s11;s10;s10d11;s5s9;d12;d13;s13;s6s11;s1;s2;s3;s4;s5;s6;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.5938,-1.3017,0;3.9809,-1.4715,0;3.0028,-1.2636,0;6.5074,-.895,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;7.3164,-1.4828,0;6.612,.0996,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.7197,-2.6506,0;2.8483,1.7924,0;7.0687,.3029,0;
Duplicates	CHEMBL5187691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187691.sdf