CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187819 (2529754)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey JHSWDRAGEBOUER-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.8945

PSA 62.22

MR 40.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.16904

PM7_Total_Energy_ev -1930.74317

PM7_Electronic_Energy_ev -9462.73096

PM7_Dipole_Debye 2.1873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 176.4

PM7_COSMO_Volue_cubic_ang 174.8

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.9493319724419496

OPENEYE_Name 3-(methylamino)pyridine-4-carboxylic acid

SMILES c1cncc(c1C(=O)O)NC

Canonical_SMILES CNc1cnccc1C(=O)O

InChI 1/C7H8N2O2/c1-8-6-4-9-3-2-5(6)7(10)11/h2-4,8H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H8N2O2/c1-8-6-4-9-3-2-5(6)7(10)11/h2-4,8H,1H3,(H,10,11)

AuxInfo 1/1/N:7,1,2,3,4,5,6,9,8,10,11/E:(10,11)/F:7,1,2,3,4,5,6,9,8,11,10/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;s3d4;s4;;s2d3;s5s7;d6;s6;s1;s2;s3;s7;s7;s7;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;2.5995,.495,0;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.7321,-.5038,0;.866,-2,0;

Duplicates CHEMBL5187819

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	JHSWDRAGEBOUER-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.8945
PSA	62.22
MR	40.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.16904
PM7_Total_Energy_ev	-1930.74317
PM7_Electronic_Energy_ev	-9462.73096
PM7_Dipole_Debye	2.1873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	176.4
PM7_COSMO_Volue_cubic_ang	174.8
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.9493319724419496
OPENEYE_Name	3-(methylamino)pyridine-4-carboxylic acid
SMILES	c1cncc(c1C(=O)O)NC
Canonical_SMILES	CNc1cnccc1C(=O)O
InChI	1/C7H8N2O2/c1-8-6-4-9-3-2-5(6)7(10)11/h2-4,8H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H8N2O2/c1-8-6-4-9-3-2-5(6)7(10)11/h2-4,8H,1H3,(H,10,11)
AuxInfo	1/1/N:7,1,2,3,4,5,6,9,8,10,11/E:(10,11)/F:7,1,2,3,4,5,6,9,8,11,10/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;s3d4;s4;;s2d3;s5s7;d6;s6;s1;s2;s3;s7;s7;s7;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;2.5995,.495,0;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.7321,-.5038,0;.866,-2,0;
Duplicates	CHEMBL5187819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187819.sdf