CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180126_p0 (96051)

Formula C₅H₆N₂O

MW 110.12

InChIKey DBDKLFOUWUHPDW-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 -0.88

logP 0.9506

PSA 59.14

MR 30.6644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.80117

PM7_Total_Energy_ev -1362.52063

PM7_Electronic_Energy_ev -5742.81784

PM7_Dipole_Debye 3.09196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 137.74

PM7_COSMO_Volue_cubic_ang 129.13

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.3530575447570334

OPENEYE_Name 4-aminopyridin-3-ol

SMILES c1cncc(c1N)O

Canonical_SMILES Nc1ccncc1O

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

InChI_3D 1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/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;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;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;.433,-1.25,0;-.433,-1.25,0;2.1662,.2456,0;

Duplicates ChEBI180126_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	DBDKLFOUWUHPDW-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	-0.88
logP	0.9506
PSA	59.14
MR	30.6644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.80117
PM7_Total_Energy_ev	-1362.52063
PM7_Electronic_Energy_ev	-5742.81784
PM7_Dipole_Debye	3.09196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	137.74
PM7_COSMO_Volue_cubic_ang	129.13
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.3530575447570334
OPENEYE_Name	4-aminopyridin-3-ol
SMILES	c1cncc(c1N)O
Canonical_SMILES	Nc1ccncc1O
InChI	1/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/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;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;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;.433,-1.25,0;-.433,-1.25,0;2.1662,.2456,0;
Duplicates	ChEBI180126_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p0.sdf