CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28630 (8315)

Formula C₅H₅NO₂

MW 111.1

InChIKey ZCUUVWCJGRQCMZ-BRMMOCHJNA-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 -0.98

logP 0.0805

PSA 53.09

MR 29.0857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.81205

PM7_Total_Energy_ev -1457.7694

PM7_Electronic_Energy_ev -5833.67097

PM7_Dipole_Debye 5.81534

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 134.31

PM7_COSMO_Volue_cubic_ang 124.72

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.3246960102064484

OPENEYE_Name 3-hydroxy-1~{H}-pyridin-4-one

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)/f/h6H

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;d3;s1s4;s2s3;d5;s4;s1;s2;s3;s6;s8;/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;2.1662,.2456,0;

Duplicates ChEBI28630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	ZCUUVWCJGRQCMZ-BRMMOCHJNA-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	-0.98
logP	0.0805
PSA	53.09
MR	29.0857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.81205
PM7_Total_Energy_ev	-1457.7694
PM7_Electronic_Energy_ev	-5833.67097
PM7_Dipole_Debye	5.81534
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	134.31
PM7_COSMO_Volue_cubic_ang	124.72
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.3246960102064484
OPENEYE_Name	3-hydroxy-1~{H}-pyridin-4-one
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)/f/h6H
InChI_3D	1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;d3;s1s4;s2s3;d5;s4;s1;s2;s3;s6;s8;/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;2.1662,.2456,0;
Duplicates	ChEBI28630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28630.sdf