CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29053_t1 (8567)

Formula C₅H₄NO₂

MW 110.09

InChIKey ZCUUVWCJGRQCMZ-NHDGXKLQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 0.0805

PSA 53.09

MR 29.0857

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.36125

PM7_Total_Energy_ev -1445.48435

PM7_Electronic_Energy_ev -5605.61098

PM7_Dipole_Debye 8.6134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.939

PM7_LUMO_Energy_ev 4.703

PM7_COSMO_Area_square_ang 132.69

PM7_COSMO_Volue_cubic_ang 123.04

PM7_Electron_Affinity_ev -4.703

PM7_Ionization_Energy_ev 2.939

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev 0.882

PM7_Electronigativity_ev -0.882

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 0.10179586495681758

OPENEYE_Name 4-oxo-1~{H}-pyridin-3-olate

SMILES c1c[nH]cc(c1=O)[O-]

Canonical_SMILES O=c1cc[nH]cc1O

InChI 1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/p-1/fC5H4NO2/h8h,6H/q-1

InChI_3D 1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:12nCCCCCNOO-HHHH/rB:d1;;s1;d3s4;s2s3;d4;s5;s1;s2;s3;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI29053_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.sdf

Formula	C₅H₄NO₂
MW	110.09
InChIKey	ZCUUVWCJGRQCMZ-NHDGXKLQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	0.0805
PSA	53.09
MR	29.0857
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.36125
PM7_Total_Energy_ev	-1445.48435
PM7_Electronic_Energy_ev	-5605.61098
PM7_Dipole_Debye	8.6134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.939
PM7_LUMO_Energy_ev	4.703
PM7_COSMO_Area_square_ang	132.69
PM7_COSMO_Volue_cubic_ang	123.04
PM7_Electron_Affinity_ev	-4.703
PM7_Ionization_Energy_ev	2.939
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	0.882
PM7_Electronigativity_ev	-0.882
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	0.10179586495681758
OPENEYE_Name	4-oxo-1~{H}-pyridin-3-olate
SMILES	c1c[nH]cc(c1=O)[O-]
Canonical_SMILES	O=c1cc[nH]cc1O
InChI	1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/p-1/fC5H4NO2/h8h,6H/q-1
InChI_3D	1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:12nCCCCCNOO-HHHH/rB:d1;;s1;d3s4;s2s3;d4;s5;s1;s2;s3;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI29053_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t1.sdf