CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6199_p7 (2726)

Formula C₆H₉NO₂

MW 127.14

InChIKey YCQPUTODZKESPK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.5321

PSA 53.91

MR 37.8192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97271

PM7_Total_Energy_ev -1634.08765

PM7_Electronic_Energy_ev -7590.47894

PM7_Dipole_Debye 11.83951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 155.71

PM7_COSMO_Volue_cubic_ang 153.77

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.628213034576888

OPENEYE_Name (2~{S})-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate

SMILES C1=CC[NH2+]C(C1)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1CC=CC[NH2+]1

InChI 1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCN+OO-HHHHHHHHH/rB:d1;;s1;s2;s3s4;s5s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;/rC:;-.8675,.4975,0;1.4725,3.1448,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI6199_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	YCQPUTODZKESPK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.5321
PSA	53.91
MR	37.8192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97271
PM7_Total_Energy_ev	-1634.08765
PM7_Electronic_Energy_ev	-7590.47894
PM7_Dipole_Debye	11.83951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	155.71
PM7_COSMO_Volue_cubic_ang	153.77
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.628213034576888
OPENEYE_Name	(2~{S})-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate
SMILES	C1=CC[NH2+]C(C1)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC=CC[NH2+]1
InChI	1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCN+OO-HHHHHHHHH/rB:d1;;s1;s2;s3s4;s5s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;/rC:;-.8675,.4975,0;1.4725,3.1448,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI6199_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p7.sdf