CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34799_p0 (11257)

Formula C₆H₉NO₂

MW 127.14

InChIKey KRVDMABBKYMBHG-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 -0.92

logP 0.3195

PSA 49.33

MR 36.8565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.5411

PM7_Total_Energy_ev -1635.1203

PM7_Electronic_Energy_ev -7498.12361

PM7_Dipole_Debye 2.95485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 156.89

PM7_COSMO_Volue_cubic_ang 151.55

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.531413053000438

OPENEYE_Name 1,2,3,6-tetrahydropyridine-4-carboxylic acid

SMILES C1=C(CCNC1)C(=O)O

Canonical_SMILES OC(=O)C1=CCNCC1

InChI 1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:1,5,4,6,2,3,7,8,9/E:(8,9)/F:1,5,4,6,2,3,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s9;/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;0,2.5104,0;.866,-2,0;

Duplicates ChEBI34799_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	KRVDMABBKYMBHG-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	-0.92
logP	0.3195
PSA	49.33
MR	36.8565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.5411
PM7_Total_Energy_ev	-1635.1203
PM7_Electronic_Energy_ev	-7498.12361
PM7_Dipole_Debye	2.95485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	156.89
PM7_COSMO_Volue_cubic_ang	151.55
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.531413053000438
OPENEYE_Name	1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILES	C1=C(CCNC1)C(=O)O
Canonical_SMILES	OC(=O)C1=CCNCC1
InChI	1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
AuxInfo	1/1/N:1,5,4,6,2,3,7,8,9/E:(8,9)/F:1,5,4,6,2,3,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s9;/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;0,2.5104,0;.866,-2,0;
Duplicates	ChEBI34799_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34799_p0.sdf