CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5576_p0 (2366)

Formula C₆H₉NO₂

MW 127.14

InChIKey QTDZOWFRBNTPQR-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 0

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 -3.01

logP 0.3195

PSA 49.33

MR 36.8565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.947

PM7_Total_Energy_ev -1635.13677

PM7_Electronic_Energy_ev -7500.72554

PM7_Dipole_Debye 2.97456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 157.05

PM7_COSMO_Volue_cubic_ang 151.45

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 2.500181256890849

OPENEYE_Name 1,2,3,6-tetrahydropyridine-5-carboxylic acid

SMILES C1=C(CNCC1)C(=O)O

Canonical_SMILES OC(=O)C1=CCCNC1

InChI 1/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)

AuxInfo 1/1/N:4,1,6,5,2,3,7,8,9/E:(8,9)/F:4,1,6,5,2,3,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;-2.164,-1.2544,0;

Duplicates ChEBI5576_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	QTDZOWFRBNTPQR-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	0
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	-3.01
logP	0.3195
PSA	49.33
MR	36.8565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.947
PM7_Total_Energy_ev	-1635.13677
PM7_Electronic_Energy_ev	-7500.72554
PM7_Dipole_Debye	2.97456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	157.05
PM7_COSMO_Volue_cubic_ang	151.45
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	2.500181256890849
OPENEYE_Name	1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILES	C1=C(CNCC1)C(=O)O
Canonical_SMILES	OC(=O)C1=CCCNC1
InChI	1/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
AuxInfo	1/1/N:4,1,6,5,2,3,7,8,9/E:(8,9)/F:4,1,6,5,2,3,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;-2.164,-1.2544,0;
Duplicates	ChEBI5576_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5576_p0.sdf