CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16168_t1 (5439)

Formula C₆H₄NO₃

MW 138.1

InChIKey BLHCMGRVFXRYRN-IUAFJFDTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP 0.0731

PSA 70.16

MR 34.022

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.5015

PM7_Total_Energy_ev -1865.15838

PM7_Electronic_Energy_ev -7776.44139

PM7_Dipole_Debye 7.49188

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.261

PM7_LUMO_Energy_ev 3.06

PM7_COSMO_Area_square_ang 155.62

PM7_COSMO_Volue_cubic_ang 149.27

PM7_Electron_Affinity_ev -3.06

PM7_Ionization_Energy_ev 5.261

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -1.1005

PM7_Electronigativity_ev 1.1005

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 0.14554744021151303

OPENEYE_Name 6-oxo-1~{H}-pyridine-3-carboxylate

SMILES c1cc(=O)[nH]cc1C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(=O)[nH]c1

InChI 1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1/fC6H4NO3/h7H/q-1

InChI_3D 1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:14nCCCCCCNOOO-HHHH/rB:d1;;s1d3;s2;s4;s3s5;d6;d5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI16168_t1;ChEBI57664_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.sdf

Formula	C₆H₄NO₃
MW	138.1
InChIKey	BLHCMGRVFXRYRN-IUAFJFDTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	0.0731
PSA	70.16
MR	34.022
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.5015
PM7_Total_Energy_ev	-1865.15838
PM7_Electronic_Energy_ev	-7776.44139
PM7_Dipole_Debye	7.49188
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.261
PM7_LUMO_Energy_ev	3.06
PM7_COSMO_Area_square_ang	155.62
PM7_COSMO_Volue_cubic_ang	149.27
PM7_Electron_Affinity_ev	-3.06
PM7_Ionization_Energy_ev	5.261
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-1.1005
PM7_Electronigativity_ev	1.1005
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	0.14554744021151303
OPENEYE_Name	6-oxo-1~{H}-pyridine-3-carboxylate
SMILES	c1cc(=O)[nH]cc1C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(=O)[nH]c1
InChI	1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1/fC6H4NO3/h7H/q-1
InChI_3D	1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:14nCCCCCCNOOO-HHHH/rB:d1;;s1d3;s2;s4;s3s5;d6;d5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI16168_t1;ChEBI57664_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16168_t1.sdf