CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195502_s0 (108567)

Formula C₅H₅NO₂

MW 111.1

InChIKey CMDZYMRQTUJUPH-UHFFFAOYNA-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 1

ONatoms 3

HB_Donor 1

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 -0.58

logP -1.0499

PSA 49.66

MR 31.9338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.48514

PM7_Total_Energy_ev -1457.15448

PM7_Electronic_Energy_ev -5858.60406

PM7_Dipole_Debye 4.39354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 134.02

PM7_COSMO_Volue_cubic_ang 125.4

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -5.8415

PM7_Electronigativity_ev 5.8415

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 3.9803012072786657

OPENEYE_Name (3~{R})-3-hydroxy-3~{H}-pyridin-2-one

SMILES C1=CC(C(=O)N=C1)O

Canonical_SMILES O=C1N=CC=C[C@H]1O

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

InChI_3D 1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-4,7H/t4-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,8,7/rA:13cCCCCCNOOHHHHH/rB:d1;s1;;s2s4;d3s4;d4;s5;s1;s2;s3;s5;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.8525,.6702,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0376,.0273,0;2.1735,.2869,0;

Duplicates ChEBI195502_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	CMDZYMRQTUJUPH-UHFFFAOYNA-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	1
ONatoms	3
HB_Donor	1
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	-0.58
logP	-1.0499
PSA	49.66
MR	31.9338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.48514
PM7_Total_Energy_ev	-1457.15448
PM7_Electronic_Energy_ev	-5858.60406
PM7_Dipole_Debye	4.39354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	134.02
PM7_COSMO_Volue_cubic_ang	125.4
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-5.8415
PM7_Electronigativity_ev	5.8415
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	3.9803012072786657
OPENEYE_Name	(3~{R})-3-hydroxy-3~{H}-pyridin-2-one
SMILES	C1=CC(C(=O)N=C1)O
Canonical_SMILES	O=C1N=CC=C[C@H]1O
InChI	1/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-4,7H
InChI_3D	1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-4,7H/t4-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,8,7/rA:13cCCCCCNOOHHHHH/rB:d1;s1;;s2s4;d3s4;d4;s5;s1;s2;s3;s5;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.8525,.6702,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0376,.0273,0;2.1735,.2869,0;
Duplicates	ChEBI195502_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195502_s0.sdf