CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180126_p7 (96052)

Formula C₅H₇N₂O

MW 111.12

InChIKey DBDKLFOUWUHPDW-GZINVLPYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.3697

PSA 60.39

MR 31.5591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.6063

PM7_Total_Energy_ev -1369.53987

PM7_Electronic_Energy_ev -5961.14031

PM7_Dipole_Debye 2.81484

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.465

PM7_LUMO_Energy_ev -5.357

PM7_COSMO_Area_square_ang 140.22

PM7_COSMO_Volue_cubic_ang 131.23

PM7_Electron_Affinity_ev 5.357

PM7_Ionization_Energy_ev 13.465

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -9.411

PM7_Electronigativity_ev 9.411

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 10.923399235323137

OPENEYE_Name 4-aminopyridin-1-ium-3-ol

SMILES c1c[nH+]cc(c1N)O

Canonical_SMILES Nc1cc[nH+]cc1O

InChI 1/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)/p+1/fC5H7N2O/h7H,6H2/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/F:m/rA:15nCCCCCN+NOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s6;/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;0,2.5104,0;

Duplicates ChEBI180126_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.sdf

Formula	C₅H₇N₂O
MW	111.12
InChIKey	DBDKLFOUWUHPDW-GZINVLPYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.3697
PSA	60.39
MR	31.5591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.6063
PM7_Total_Energy_ev	-1369.53987
PM7_Electronic_Energy_ev	-5961.14031
PM7_Dipole_Debye	2.81484
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.465
PM7_LUMO_Energy_ev	-5.357
PM7_COSMO_Area_square_ang	140.22
PM7_COSMO_Volue_cubic_ang	131.23
PM7_Electron_Affinity_ev	5.357
PM7_Ionization_Energy_ev	13.465
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-9.411
PM7_Electronigativity_ev	9.411
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	10.923399235323137
OPENEYE_Name	4-aminopyridin-1-ium-3-ol
SMILES	c1c[nH+]cc(c1N)O
Canonical_SMILES	Nc1cc[nH+]cc1O
InChI	1/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)/p+1/fC5H7N2O/h7H,6H2/q+1
InChI_3D	1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/F:m/rA:15nCCCCCN+NOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s6;/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;0,2.5104,0;
Duplicates	ChEBI180126_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180126_p7.sdf