CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17681_t0 (6543)

Formula C₅H₅NO₂

MW 111.1

InChIKey WLFXSECCHULRRO-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.4928

PSA 53.35

MR 28.283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.27723

PM7_Total_Energy_ev -1457.89445

PM7_Electronic_Energy_ev -5807.53562

PM7_Dipole_Debye 4.8334

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 135.31

PM7_COSMO_Volue_cubic_ang 124.75

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 2.7356471829499895

OPENEYE_Name pyridine-2,6-diol

SMILES c1cc(nc(c1)O)O

Canonical_SMILES Oc1cccc(n1)O

InChI 1/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)/f/h7-8H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:13nCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s1;s2;s3;s7;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;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI17681_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	WLFXSECCHULRRO-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.4928
PSA	53.35
MR	28.283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.27723
PM7_Total_Energy_ev	-1457.89445
PM7_Electronic_Energy_ev	-5807.53562
PM7_Dipole_Debye	4.8334
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	135.31
PM7_COSMO_Volue_cubic_ang	124.75
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	2.7356471829499895
OPENEYE_Name	pyridine-2,6-diol
SMILES	c1cc(nc(c1)O)O
Canonical_SMILES	Oc1cccc(n1)O
InChI	1/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)/f/h7-8H
InChI_3D	1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:13nCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s1;s2;s3;s7;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;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI17681_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17681_t0.sdf