CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181407_p7 (96964)

Formula C₈H₁₀N₂O₃

MW 182.18

InChIKey JNJQKAGQZLZEND-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP -0.4551

PSA 98.06

MR 46.5769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.28764

PM7_Total_Energy_ev -2375.05033

PM7_Electronic_Energy_ev -12509.67054

PM7_Dipole_Debye 11.8365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 201.81

PM7_COSMO_Volue_cubic_ang 207.99

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.5560360824742268

OPENEYE_Name (3~{R})-3-azaniumyl-3-(5-hydroxy-2-pyridyl)propanoate

SMILES c1cc(ncc1O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)C[C@H](c1ccc(cn1)O)[NH3+]

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/h9H

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)/p+1/t6-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,10,9,12,11,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCCNN+OOO-HHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s5s7;s3d5;s8;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.3805,.6382,0;-2.8831,1.5057,0;-2.3856,2.3732,0;0,2.0104,0;-3.2531,2.8707,0;-4.3805,.6353,0;1.7328,-.0038,0;-2.878,-.2263,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-2.1369,2.807,0;-3.5018,2.4369,0;-3.0044,3.3044,0;2.1662,.2456,0;-3.6869,3.1194,0;

Duplicates ChEBI181407_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.sdf

Formula	C₈H₁₀N₂O₃
MW	182.18
InChIKey	JNJQKAGQZLZEND-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	-0.4551
PSA	98.06
MR	46.5769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.28764
PM7_Total_Energy_ev	-2375.05033
PM7_Electronic_Energy_ev	-12509.67054
PM7_Dipole_Debye	11.8365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	201.81
PM7_COSMO_Volue_cubic_ang	207.99
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.5560360824742268
OPENEYE_Name	(3~{R})-3-azaniumyl-3-(5-hydroxy-2-pyridyl)propanoate
SMILES	c1cc(ncc1O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)C[C@H](c1ccc(cn1)O)[NH3+]
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/h9H
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)/p+1/t6-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,10,9,12,11,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCCNN+OOO-HHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s5s7;s3d5;s8;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.3805,.6382,0;-2.8831,1.5057,0;-2.3856,2.3732,0;0,2.0104,0;-3.2531,2.8707,0;-4.3805,.6353,0;1.7328,-.0038,0;-2.878,-.2263,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-2.1369,2.807,0;-3.5018,2.4369,0;-3.0044,3.3044,0;2.1662,.2456,0;-3.6869,3.1194,0;
Duplicates	ChEBI181407_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181407_p7.sdf