CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195501 (108566)

Formula C₅H₆N₂O

MW 110.12

InChIKey BMTSZVZQNMNPCT-MDVJYLRGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.9506

PSA 59.14

MR 30.6644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.59529

PM7_Total_Energy_ev -1362.51328

PM7_Electronic_Energy_ev -5752.48901

PM7_Dipole_Debye 2.3077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 138.09

PM7_COSMO_Volue_cubic_ang 128.29

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.299962257453857

OPENEYE_Name 2-aminopyridin-3-ol

SMILES c1cc(c(nc1)N)O

Canonical_SMILES Oc1cccnc1N

InChI 1/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;

Duplicates ChEBI195501

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	BMTSZVZQNMNPCT-MDVJYLRGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.9506
PSA	59.14
MR	30.6644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.59529
PM7_Total_Energy_ev	-1362.51328
PM7_Electronic_Energy_ev	-5752.48901
PM7_Dipole_Debye	2.3077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	138.09
PM7_COSMO_Volue_cubic_ang	128.29
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.299962257453857
OPENEYE_Name	2-aminopyridin-3-ol
SMILES	c1cc(c(nc1)N)O
Canonical_SMILES	Oc1cccnc1N
InChI	1/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	ChEBI195501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195501.sdf