CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2814_p7 (845)

Formula C₈H₁₄NO₂

MW 156.2

InChIKey HJJPJSXJAXAIPN-KWDCTEDMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.5734

PSA 30.74

MR 47.0407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.14624

PM7_Total_Energy_ev -1941.54954

PM7_Electronic_Energy_ev -10594.61199

PM7_Dipole_Debye 10.19158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.097

PM7_LUMO_Energy_ev -4.278

PM7_COSMO_Area_square_ang 198.37

PM7_COSMO_Volue_cubic_ang 200.7

PM7_Electron_Affinity_ev 4.278

PM7_Ionization_Energy_ev 14.097

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -9.1875

PM7_Electronigativity_ev 9.1875

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 8.596614344637947

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

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

Canonical_SMILES COC(=O)C1=CCC[N@@H+](C1)C

InChI 1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1/fC8H14NO2/h9H/q+1

InChI_3D 1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,4,1,6,5,2,3,9,10,11/F:m/rA:25cCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;;s5s6s7;d3;s3s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;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;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;.3221,2.3928,0;

Duplicates ChEBI2814_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.sdf

Formula	C₈H₁₄NO₂
MW	156.2
InChIKey	HJJPJSXJAXAIPN-KWDCTEDMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.5734
PSA	30.74
MR	47.0407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.14624
PM7_Total_Energy_ev	-1941.54954
PM7_Electronic_Energy_ev	-10594.61199
PM7_Dipole_Debye	10.19158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.097
PM7_LUMO_Energy_ev	-4.278
PM7_COSMO_Area_square_ang	198.37
PM7_COSMO_Volue_cubic_ang	200.7
PM7_Electron_Affinity_ev	4.278
PM7_Ionization_Energy_ev	14.097
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-9.1875
PM7_Electronigativity_ev	9.1875
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	8.596614344637947
OPENEYE_Name	methyl (1~{S})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	C1=C(C[NH+](CC1)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CCC[N@@H+](C1)C
InChI	1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1/fC8H14NO2/h9H/q+1
InChI_3D	1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,4,1,6,5,2,3,9,10,11/F:m/rA:25cCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;;s5s6s7;d3;s3s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;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;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;.3221,2.3928,0;
Duplicates	ChEBI2814_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p7.sdf