CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16364_t1 (5588)

Formula C₅H₅NO₂

MW 111.1

InChIKey CHGPEDOMXOLANF-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 -0.61

logP 0.0805

PSA 53.09

MR 29.0857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.98328

PM7_Total_Energy_ev -1458.14177

PM7_Electronic_Energy_ev -5795.10219

PM7_Dipole_Debye 4.26325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 135.54

PM7_COSMO_Volue_cubic_ang 125.34

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.790310933396992

OPENEYE_Name 5-hydroxy-1~{H}-pyridin-2-one

SMILES c1cc(=O)[nH]cc1O

Canonical_SMILES Oc1ccc(=O)[nH]c1

InChI 1/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)/f/h6H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;s1d3;s2;s3s5;s4;d5;s1;s2;s3;s6;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;2.1662,.2456,0;

Duplicates ChEBI16364_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	CHGPEDOMXOLANF-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	-0.61
logP	0.0805
PSA	53.09
MR	29.0857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.98328
PM7_Total_Energy_ev	-1458.14177
PM7_Electronic_Energy_ev	-5795.10219
PM7_Dipole_Debye	4.26325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	135.54
PM7_COSMO_Volue_cubic_ang	125.34
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.790310933396992
OPENEYE_Name	5-hydroxy-1~{H}-pyridin-2-one
SMILES	c1cc(=O)[nH]cc1O
Canonical_SMILES	Oc1ccc(=O)[nH]c1
InChI	1/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)/f/h6H
InChI_3D	1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;s1d3;s2;s3s5;s4;d5;s1;s2;s3;s6;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;2.1662,.2456,0;
Duplicates	ChEBI16364_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16364_t1.sdf