CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181407_p0 (96963)

Formula C₈H₁₀N₂O₃

MW 182.18

InChIKey JNJQKAGQZLZEND-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.92

logP 0.962

PSA 96.44

MR 45.3192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.71263

PM7_Total_Energy_ev -2376.04033

PM7_Electronic_Energy_ev -12573.04173

PM7_Dipole_Debye 3.27979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 204.26

PM7_COSMO_Volue_cubic_ang 211.08

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.965879576532863

OPENEYE_Name (3~{R})-3-amino-3-(5-hydroxy-2-pyridyl)propanoic acid

SMILES c1cc(ncc1O)C(CC(=O)O)N

Canonical_SMILES OC(=O)C[C@H](c1ccc(cn1)O)N

InChI 1/C8H10N2O3/c9-6(3-8(12)13)7-2-1-5(11)4-10-7/h1-2,4,6,11H,3,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H10N2O3/c9-6(3-8(12)13)7-2-1-5(11)4-10-7/h1-2,4,6,11H,3,9H2,(H,12,13)/t6-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,10,9,12,11,13/E:(12,13)/F:1,2,7,3,4,8,5,6,10,9,12,13,11/rA:23cCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s5s7;s3d5;s8;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;-1.2376,2.8676,0;-4.3345,2.4925,0;1.7328,-.0038,0;-3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.9837,1.5664,0;-1.4888,3.2999,0;-.7376,2.8691,0;2.1662,.2456,0;-3.9067,4.2437,0;

Duplicates ChEBI181407_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.sdf

Formula	C₈H₁₀N₂O₃
MW	182.18
InChIKey	JNJQKAGQZLZEND-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.92
logP	0.962
PSA	96.44
MR	45.3192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.71263
PM7_Total_Energy_ev	-2376.04033
PM7_Electronic_Energy_ev	-12573.04173
PM7_Dipole_Debye	3.27979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	204.26
PM7_COSMO_Volue_cubic_ang	211.08
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.965879576532863
OPENEYE_Name	(3~{R})-3-amino-3-(5-hydroxy-2-pyridyl)propanoic acid
SMILES	c1cc(ncc1O)C(CC(=O)O)N
Canonical_SMILES	OC(=O)C[C@H](c1ccc(cn1)O)N
InChI	1/C8H10N2O3/c9-6(3-8(12)13)7-2-1-5(11)4-10-7/h1-2,4,6,11H,3,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H10N2O3/c9-6(3-8(12)13)7-2-1-5(11)4-10-7/h1-2,4,6,11H,3,9H2,(H,12,13)/t6-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,10,9,12,11,13/E:(12,13)/F:1,2,7,3,4,8,5,6,10,9,12,13,11/rA:23cCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s5s7;s3d5;s8;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;-1.2376,2.8676,0;-4.3345,2.4925,0;1.7328,-.0038,0;-3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.9837,1.5664,0;-1.4888,3.2999,0;-.7376,2.8691,0;2.1662,.2456,0;-3.9067,4.2437,0;
Duplicates	ChEBI181407_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p0.sdf