CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6199_p0 (2725)

Formula C₆H₉NO₂

MW 127.14

InChIKey YCQPUTODZKESPK-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 0.3179

PSA 49.33

MR 36.8565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.15516

PM7_Total_Energy_ev -1635.18876

PM7_Electronic_Energy_ev -7547.56555

PM7_Dipole_Debye 2.86411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 157.26

PM7_COSMO_Volue_cubic_ang 154.94

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 10.261

PM7_Global_Hardness_ev 5.1305

PM7_Global_Softness_ev 0.19491277653250172

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.282625

PM7_Electrophilicity_ev 2.0162608176590977

OPENEYE_Name (2~{S})-1,2,3,6-tetrahydropyridine-2-carboxylic acid

SMILES C1=CCNC(C1)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CC=CCN1

InChI 1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9/E:(8,9)/F:1,2,4,5,6,3,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2;s3s4;s5s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s9;/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;0,2.5104,0;1.0056,4.3825,0;

Duplicates ChEBI6199_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	YCQPUTODZKESPK-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	0.3179
PSA	49.33
MR	36.8565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.15516
PM7_Total_Energy_ev	-1635.18876
PM7_Electronic_Energy_ev	-7547.56555
PM7_Dipole_Debye	2.86411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	157.26
PM7_COSMO_Volue_cubic_ang	154.94
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	10.261
PM7_Global_Hardness_ev	5.1305
PM7_Global_Softness_ev	0.19491277653250172
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.282625
PM7_Electrophilicity_ev	2.0162608176590977
OPENEYE_Name	(2~{S})-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILES	C1=CCNC(C1)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CC=CCN1
InChI	1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9/E:(8,9)/F:1,2,4,5,6,3,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2;s3s4;s5s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s9;/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;0,2.5104,0;1.0056,4.3825,0;
Duplicates	ChEBI6199_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6199_p0.sdf