CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2814_p0 (844)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey HJJPJSXJAXAIPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.3592

PSA 29.54

MR 46.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.30052

PM7_Total_Energy_ev -1934.53395

PM7_Electronic_Energy_ev -10315.19025

PM7_Dipole_Debye 2.95211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 195.73

PM7_COSMO_Volue_cubic_ang 196.6

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.1980545045045043

OPENEYE_Name methyl (1~{S})-1-methyl-3,6-dihydro-2~{H}-pyridine-5-carboxylate

SMILES C1=C(CN(CC1)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CCCN(C1)C

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

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

AuxInfo 1/0/N:7,8,4,1,6,5,2,3,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;;s5s6s7;d3;s3s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;

Duplicates ChEBI2814_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	HJJPJSXJAXAIPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.3592
PSA	29.54
MR	46.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.30052
PM7_Total_Energy_ev	-1934.53395
PM7_Electronic_Energy_ev	-10315.19025
PM7_Dipole_Debye	2.95211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	195.73
PM7_COSMO_Volue_cubic_ang	196.6
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.1980545045045043
OPENEYE_Name	methyl (1~{S})-1-methyl-3,6-dihydro-2~{H}-pyridine-5-carboxylate
SMILES	C1=C(CN(CC1)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CCCN(C1)C
InChI	1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
InChI_3D	1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
AuxInfo	1/0/N:7,8,4,1,6,5,2,3,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;;s5s6s7;d3;s3s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;
Duplicates	ChEBI2814_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2814_p0.sdf