CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16187 (5452)

Formula C₆H₈NO₂

MW 126.13

InChIKey GEJXSVNGWOSZPC-VXNBFKQINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.1315

PSA 49.66

MR 37.6248

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.7491

PM7_Total_Energy_ev -1623.36882

PM7_Electronic_Energy_ev -7254.27433

PM7_Dipole_Debye 11.88295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.576

PM7_LUMO_Energy_ev 4.868

PM7_COSMO_Area_square_ang 155.66

PM7_COSMO_Volue_cubic_ang 150.97

PM7_Electron_Affinity_ev -4.868

PM7_Ionization_Energy_ev 4.576

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev 0.146

PM7_Electronigativity_ev -0.146

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 0.0022570944515036

OPENEYE_Name 2,3,4,5-tetrahydropyridine-6-carboxylate

SMILES C1(=NCCCC1)C(=O)[O-]

Canonical_SMILES OC(=O)C1=NCCCC1

InChI 1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1/fC6H8NO2/q-1

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

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:17nCCCCCCNO-OHHHHHHHH/rB:s1;s1;s3;s4;s5;d1s6;s2;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI16187;ChEBI77631_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.sdf

Formula	C₆H₈NO₂
MW	126.13
InChIKey	GEJXSVNGWOSZPC-VXNBFKQINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.1315
PSA	49.66
MR	37.6248
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.7491
PM7_Total_Energy_ev	-1623.36882
PM7_Electronic_Energy_ev	-7254.27433
PM7_Dipole_Debye	11.88295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.576
PM7_LUMO_Energy_ev	4.868
PM7_COSMO_Area_square_ang	155.66
PM7_COSMO_Volue_cubic_ang	150.97
PM7_Electron_Affinity_ev	-4.868
PM7_Ionization_Energy_ev	4.576
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	0.146
PM7_Electronigativity_ev	-0.146
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	0.0022570944515036
OPENEYE_Name	2,3,4,5-tetrahydropyridine-6-carboxylate
SMILES	C1(=NCCCC1)C(=O)[O-]
Canonical_SMILES	OC(=O)C1=NCCCC1
InChI	1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1/fC6H8NO2/q-1
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:17nCCCCCCNO-OHHHHHHHH/rB:s1;s1;s3;s4;s5;d1s6;s2;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI16187;ChEBI77631_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16187.sdf