CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196164 (2538919)

Formula C₇H₅N₃O₃S

MW 211.19

InChIKey PURXRLNBHHPQCM-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.50098

PSA 131.32

MR 47.7205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.59601

PM7_Total_Energy_ev -2547.7541

PM7_Electronic_Energy_ev -12613.23665

PM7_Dipole_Debye 6.69246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 218.95

PM7_COSMO_Volue_cubic_ang 221.15

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -5.6005

PM7_Electronigativity_ev 5.6005

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.881400847667368

OPENEYE_Name 3-[(5-cyanothiazol-2-yl)amino]-3-oxo-propanoic acid

SMILES C(#N)c1cnc(s1)NC(=O)CC(=O)O

Canonical_SMILES OC(=O)CC(=O)Nc1ncc(s1)C#N

InChI 1/C7H5N3O3S/c8-2-4-3-9-7(14-4)10-5(11)1-6(12)13/h3H,1H2,(H,12,13)(H,9,10,11)/f/h10,12H

InChI_3D 1S/C7H5N3O3S/c8-2-4-3-9-7(14-4)10-5(11)1-6(12)13/h3H,1H2,(H,12,13)(H,9,10,11)

AuxInfo 1/1/N:7,1,2,3,5,6,4,8,9,10,11,12,13,14/E:(12,13)/F:7,1,2,3,5,6,4,8,9,10,11,13,12,14/rA:19nCCCCCCCNNNOOOSHHHHH/rB:;s1d2;;;;s5s6;t1;s2d4;s4s5;d5;d6;s6;s3s4;s2;s7;s7;s10;s13;/rC:-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;4.3767,2.853,0;3.4252,2.5453,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;5.119,2.1829,0;4.5859,3.8309,0;.5007,1.5426,0;-.2944,-.4041,0;3.2714,3.021,0;3.5791,2.0695,0;2.6357,.9246,0;5.0617,3.9848,0;

Duplicates CHEMBL5196164

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.sdf

Formula	C₇H₅N₃O₃S
MW	211.19
InChIKey	PURXRLNBHHPQCM-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.50098
PSA	131.32
MR	47.7205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.59601
PM7_Total_Energy_ev	-2547.7541
PM7_Electronic_Energy_ev	-12613.23665
PM7_Dipole_Debye	6.69246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	218.95
PM7_COSMO_Volue_cubic_ang	221.15
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-5.6005
PM7_Electronigativity_ev	5.6005
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.881400847667368
OPENEYE_Name	3-[(5-cyanothiazol-2-yl)amino]-3-oxo-propanoic acid
SMILES	C(#N)c1cnc(s1)NC(=O)CC(=O)O
Canonical_SMILES	OC(=O)CC(=O)Nc1ncc(s1)C#N
InChI	1/C7H5N3O3S/c8-2-4-3-9-7(14-4)10-5(11)1-6(12)13/h3H,1H2,(H,12,13)(H,9,10,11)/f/h10,12H
InChI_3D	1S/C7H5N3O3S/c8-2-4-3-9-7(14-4)10-5(11)1-6(12)13/h3H,1H2,(H,12,13)(H,9,10,11)
AuxInfo	1/1/N:7,1,2,3,5,6,4,8,9,10,11,12,13,14/E:(12,13)/F:7,1,2,3,5,6,4,8,9,10,11,13,12,14/rA:19nCCCCCCCNNNOOOSHHHHH/rB:;s1d2;;;;s5s6;t1;s2d4;s4s5;d5;d6;s6;s3s4;s2;s7;s7;s10;s13;/rC:-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;4.3767,2.853,0;3.4252,2.5453,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;5.119,2.1829,0;4.5859,3.8309,0;.5007,1.5426,0;-.2944,-.4041,0;3.2714,3.021,0;3.5791,2.0695,0;2.6357,.9246,0;5.0617,3.9848,0;
Duplicates	CHEMBL5196164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196164.sdf