CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49014 (14155)

Formula C₆H₉NO₂

MW 127.14

InChIKey CSDPVAKVEWETFG-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP 0.1299

PSA 49.66

MR 37.6248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.48457

PM7_Total_Energy_ev -1635.4235

PM7_Electronic_Energy_ev -7538.15052

PM7_Dipole_Debye 4.09866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 157.62

PM7_COSMO_Volue_cubic_ang 154.68

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 2.12553147047902

OPENEYE_Name (2~{S})-2,3,4,5-tetrahydropyridine-2-carboxylic acid

SMILES C1=NC(CCC1)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCCC=N1

InChI 1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:4,3,5,1,6,2,7,8,9/E:(8,9)/F:4,3,5,1,6,2,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1s6;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.1987,2.6108,0;.5734,3.2096,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.7463,3.6788,0;

Duplicates ChEBI49014

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	CSDPVAKVEWETFG-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	0.1299
PSA	49.66
MR	37.6248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.48457
PM7_Total_Energy_ev	-1635.4235
PM7_Electronic_Energy_ev	-7538.15052
PM7_Dipole_Debye	4.09866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	157.62
PM7_COSMO_Volue_cubic_ang	154.68
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	2.12553147047902
OPENEYE_Name	(2~{S})-2,3,4,5-tetrahydropyridine-2-carboxylic acid
SMILES	C1=NC(CCC1)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCCC=N1
InChI	1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:4,3,5,1,6,2,7,8,9/E:(8,9)/F:4,3,5,1,6,2,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1s6;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s9;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.1987,2.6108,0;.5734,3.2096,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.7463,3.6788,0;
Duplicates	ChEBI49014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49014.sdf