CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2813_p7 (843)

Formula C₇H₁₁NO₂

MW 141.17

InChIKey DNJFTXKSFAMXQF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 -2.26

logP 0.485

PSA 41.74

MR 42.7205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.09398

PM7_Total_Energy_ev -1783.1399

PM7_Electronic_Energy_ev -8915.71144

PM7_Dipole_Debye 18.58467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 174.97

PM7_COSMO_Volue_cubic_ang 176.09

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.846878422782037

OPENEYE_Name (1~{S})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate

SMILES C1=C(C[NH+](CC1)C)C(=O)[O-]

Canonical_SMILES C[N@@H+]1CC(=CCC1)C(=O)O

InChI 1/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/p+1

AuxInfo 1/1/N:7,4,1,6,5,2,3,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;s5s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates ChEBI2813_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.sdf

Formula	C₇H₁₁NO₂
MW	141.17
InChIKey	DNJFTXKSFAMXQF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	-2.26
logP	0.485
PSA	41.74
MR	42.7205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.09398
PM7_Total_Energy_ev	-1783.1399
PM7_Electronic_Energy_ev	-8915.71144
PM7_Dipole_Debye	18.58467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	174.97
PM7_COSMO_Volue_cubic_ang	176.09
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.846878422782037
OPENEYE_Name	(1~{S})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	C1=C(C[NH+](CC1)C)C(=O)[O-]
Canonical_SMILES	C[N@@H+]1CC(=CCC1)C(=O)O
InChI	1/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/p+1
AuxInfo	1/1/N:7,4,1,6,5,2,3,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;s5s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	ChEBI2813_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p7.sdf