CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182025 (97326)

Formula C₅H₅NO₂

MW 111.1

InChIKey ZEZJPIDPVXJEME-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.0805

PSA 53.09

MR 29.0857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.81511

PM7_Total_Energy_ev -1458.43882

PM7_Electronic_Energy_ev -5805.34946

PM7_Dipole_Debye 3.34127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 135.33

PM7_COSMO_Volue_cubic_ang 124.9

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 2.784321563297459

OPENEYE_Name 4-hydroxy-1~{H}-pyridin-2-one

SMILES c1c[nH]c(=O)cc1O

Canonical_SMILES Oc1cc[nH]c(=O)c1

InChI 1/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)

AuxInfo 1/1/N:1,3,2,4,5,6,8,7/F:m/rA:13nCCCCCNOOHHHHH/rB:;d1;s1d2;s2;s3s5;d5;s4;s1;s2;s3;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;0,2.5104,0;.433,-1.25,0;

Duplicates ChEBI182025

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	ZEZJPIDPVXJEME-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.0805
PSA	53.09
MR	29.0857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.81511
PM7_Total_Energy_ev	-1458.43882
PM7_Electronic_Energy_ev	-5805.34946
PM7_Dipole_Debye	3.34127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	135.33
PM7_COSMO_Volue_cubic_ang	124.9
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	2.784321563297459
OPENEYE_Name	4-hydroxy-1~{H}-pyridin-2-one
SMILES	c1c[nH]c(=O)cc1O
Canonical_SMILES	Oc1cc[nH]c(=O)c1
InChI	1/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
AuxInfo	1/1/N:1,3,2,4,5,6,8,7/F:m/rA:13nCCCCCNOOHHHHH/rB:;d1;s1d2;s2;s3s5;d5;s4;s1;s2;s3;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;0,2.5104,0;.433,-1.25,0;
Duplicates	ChEBI182025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182025.sdf