CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7563 (3381)

Formula C₈H₈N₂O₃

MW 180.16

InChIKey ZBSGKPYXQINNGF-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.2869

PSA 79.29

MR 43.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.74328

PM7_Total_Energy_ev -2349.03909

PM7_Electronic_Energy_ev -11803.52687

PM7_Dipole_Debye 0.75523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 204.45

PM7_COSMO_Volue_cubic_ang 205.12

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -5.6385

PM7_Electronigativity_ev 5.6385

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 3.3890504477134633

OPENEYE_Name 2-(pyridine-3-carbonylamino)acetic acid

SMILES c1cc(cnc1)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)c1cccnc1

InChI 1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/f/h10-11H

InChI_3D 1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,8,5,7,6,9,10,12,13,11/E:(11,12)/F:1,2,3,4,8,5,7,6,9,10,13,12,11/rA:21nCCCCCCCCNNOOOHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;s6s8;d6;d7;s7;s1;s2;s3;s4;s8;s8;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;

Duplicates ChEBI7563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.sdf

Formula	C₈H₈N₂O₃
MW	180.16
InChIKey	ZBSGKPYXQINNGF-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.2869
PSA	79.29
MR	43.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.74328
PM7_Total_Energy_ev	-2349.03909
PM7_Electronic_Energy_ev	-11803.52687
PM7_Dipole_Debye	0.75523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	204.45
PM7_COSMO_Volue_cubic_ang	205.12
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-5.6385
PM7_Electronigativity_ev	5.6385
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	3.3890504477134633
OPENEYE_Name	2-(pyridine-3-carbonylamino)acetic acid
SMILES	c1cc(cnc1)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)c1cccnc1
InChI	1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/f/h10-11H
InChI_3D	1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,8,5,7,6,9,10,12,13,11/E:(11,12)/F:1,2,3,4,8,5,7,6,9,10,13,12,11/rA:21nCCCCCCCCNNOOOHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;s6s8;d6;d7;s7;s1;s2;s3;s4;s8;s8;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;
Duplicates	ChEBI7563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7563.sdf