CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179424 (95420)

Formula C₈H₁₁N

MW 121.18

InChIKey COHDGTRFTKHYSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.9524

PSA 12.89

MR 38.976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.73612

PM7_Total_Energy_ev -1317.54109

PM7_Electronic_Energy_ev -6644.36504

PM7_Dipole_Debye 2.27046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 171.9

PM7_COSMO_Volue_cubic_ang 167.82

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.598

PM7_Global_Hardness_ev 4.799

PM7_Global_Softness_ev 0.20837674515524068

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.19975

PM7_Electrophilicity_ev 2.4215504271723276

OPENEYE_Name 2-ethyl-5-methyl-pyridine

SMILES c1cc(ncc1C)CC

Canonical_SMILES CCc1ccc(cn1)C

InChI 1/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3

InChI_3D 1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3

AuxInfo 1/0/N:7,6,8,1,2,3,4,5,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;s5s7;s3d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;

Duplicates ChEBI179424

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	COHDGTRFTKHYSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.9524
PSA	12.89
MR	38.976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.73612
PM7_Total_Energy_ev	-1317.54109
PM7_Electronic_Energy_ev	-6644.36504
PM7_Dipole_Debye	2.27046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	171.9
PM7_COSMO_Volue_cubic_ang	167.82
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.598
PM7_Global_Hardness_ev	4.799
PM7_Global_Softness_ev	0.20837674515524068
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.19975
PM7_Electrophilicity_ev	2.4215504271723276
OPENEYE_Name	2-ethyl-5-methyl-pyridine
SMILES	c1cc(ncc1C)CC
Canonical_SMILES	CCc1ccc(cn1)C
InChI	1/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3
InChI_3D	1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3
AuxInfo	1/0/N:7,6,8,1,2,3,4,5,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;s5s7;s3d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;
Duplicates	ChEBI179424
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179424.sdf