CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16683_t1 (5812)

Formula C₅H₄NO₃

MW 126.09

InChIKey YXJHZIOEJRCYHK-QKLSPIEXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP -0.2139

PSA 73.32

MR 31.1087

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.54188

PM7_Total_Energy_ev -1742.33263

PM7_Electronic_Energy_ev -7066.97595

PM7_Dipole_Debye 1.88183

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.718

PM7_LUMO_Energy_ev 4.446

PM7_COSMO_Area_square_ang 140.88

PM7_COSMO_Volue_cubic_ang 132.46

PM7_Electron_Affinity_ev -4.446

PM7_Ionization_Energy_ev 3.718

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev 0.364

PM7_Electronigativity_ev -0.364

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 0.016229299363057326

OPENEYE_Name 3-hydroxy-6-oxo-1~{H}-pyridin-2-olate

SMILES c1cc(=O)[nH]c(c1O)[O-]

Canonical_SMILES Oc1c(O)ccc(=O)[nH]1

InChI 1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/p-1/fC5H4NO3/h6H/q-1

InChI_3D 1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:13nCCCCCNOOO-HHHH/rB:d1;s1;s2;d3;s4s5;s3;d4;s5;s1;s2;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;0,2.5104,0;2.1662,.2456,0;

Duplicates ChEBI16683_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.sdf

Formula	C₅H₄NO₃
MW	126.09
InChIKey	YXJHZIOEJRCYHK-QKLSPIEXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	-0.2139
PSA	73.32
MR	31.1087
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.54188
PM7_Total_Energy_ev	-1742.33263
PM7_Electronic_Energy_ev	-7066.97595
PM7_Dipole_Debye	1.88183
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.718
PM7_LUMO_Energy_ev	4.446
PM7_COSMO_Area_square_ang	140.88
PM7_COSMO_Volue_cubic_ang	132.46
PM7_Electron_Affinity_ev	-4.446
PM7_Ionization_Energy_ev	3.718
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	0.364
PM7_Electronigativity_ev	-0.364
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	0.016229299363057326
OPENEYE_Name	3-hydroxy-6-oxo-1~{H}-pyridin-2-olate
SMILES	c1cc(=O)[nH]c(c1O)[O-]
Canonical_SMILES	Oc1c(O)ccc(=O)[nH]1
InChI	1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/p-1/fC5H4NO3/h6H/q-1
InChI_3D	1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:13nCCCCCNOOO-HHHH/rB:d1;s1;s2;d3;s4s5;s3;d4;s5;s1;s2;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;0,2.5104,0;2.1662,.2456,0;
Duplicates	ChEBI16683_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t1.sdf