CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16987_s0 (6054)

Formula C₆H₈NO₂

MW 126.13

InChIKey CSDPVAKVEWETFG-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 1

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 -1.97

logP 0.1299

PSA 49.66

MR 37.6248

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.16666

PM7_Total_Energy_ev -1623.34294

PM7_Electronic_Energy_ev -7299.65442

PM7_Dipole_Debye 11.91105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.397

PM7_LUMO_Energy_ev 4.53

PM7_COSMO_Area_square_ang 155.29

PM7_COSMO_Volue_cubic_ang 152.17

PM7_Electron_Affinity_ev -4.53

PM7_Ionization_Energy_ev 4.397

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev 0.0665

PM7_Electronigativity_ev -0.0665

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 0.0004953791867368657

OPENEYE_Name (2~{R})-2,3,4,5-tetrahydropyridine-2-carboxylate

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)/p-1/fC6H8NO2/q-1

InChI_3D 1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m1/s1

AuxInfo 1/1/N:4,3,5,1,6,2,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCCNO-OHHHHHHHH/rB:;s1;s3;s4;s2s5;d1s6;s2;d2;s1;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.5734,3.2096,0;2.1987,2.6108,0;-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;

Duplicates ChEBI16987_s0;ChEBI58769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.sdf

Formula	C₆H₈NO₂
MW	126.13
InChIKey	CSDPVAKVEWETFG-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	1
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	-1.97
logP	0.1299
PSA	49.66
MR	37.6248
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.16666
PM7_Total_Energy_ev	-1623.34294
PM7_Electronic_Energy_ev	-7299.65442
PM7_Dipole_Debye	11.91105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.397
PM7_LUMO_Energy_ev	4.53
PM7_COSMO_Area_square_ang	155.29
PM7_COSMO_Volue_cubic_ang	152.17
PM7_Electron_Affinity_ev	-4.53
PM7_Ionization_Energy_ev	4.397
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	0.0665
PM7_Electronigativity_ev	-0.0665
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	0.0004953791867368657
OPENEYE_Name	(2~{R})-2,3,4,5-tetrahydropyridine-2-carboxylate
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)/p-1/fC6H8NO2/q-1
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:4,3,5,1,6,2,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCCNO-OHHHHHHHH/rB:;s1;s3;s4;s2s5;d1s6;s2;d2;s1;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.5734,3.2096,0;2.1987,2.6108,0;-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;
Duplicates	ChEBI16987_s0;ChEBI58769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16987_s0.sdf