CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34799_p7 (11258)

Formula C₆H₉NO₂

MW 127.14

InChIKey KRVDMABBKYMBHG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.5337

PSA 53.91

MR 37.8192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.21733

PM7_Total_Energy_ev -1633.11191

PM7_Electronic_Energy_ev -7507.59693

PM7_Dipole_Debye 19.80523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 156.59

PM7_COSMO_Volue_cubic_ang 152.4

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 2.7600123309195244

OPENEYE_Name 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate

SMILES C1=C(CC[NH2+]C1)C(=O)[O-]

Canonical_SMILES OC(=O)C1=CC[NH2+]CC1

InChI 1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:1,5,4,6,2,3,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCN+OO-HHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI34799_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	KRVDMABBKYMBHG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.5337
PSA	53.91
MR	37.8192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.21733
PM7_Total_Energy_ev	-1633.11191
PM7_Electronic_Energy_ev	-7507.59693
PM7_Dipole_Debye	19.80523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	156.59
PM7_COSMO_Volue_cubic_ang	152.4
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	2.7600123309195244
OPENEYE_Name	1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
SMILES	C1=C(CC[NH2+]C1)C(=O)[O-]
Canonical_SMILES	OC(=O)C1=CC[NH2+]CC1
InChI	1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/p+1
AuxInfo	1/1/N:1,5,4,6,2,3,7,8,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCN+OO-HHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI34799_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p7.sdf