CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32548 (10334)

Formula C₇H₉N

MW 107.15

InChIKey OISVCGZHLKNMSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

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 1.53

logP 1.6984

PSA 12.89

MR 34.169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.24109

PM7_Total_Energy_ev -1167.65243

PM7_Electronic_Energy_ev -5468.50004

PM7_Dipole_Debye 1.53902

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 153.31

PM7_COSMO_Volue_cubic_ang 144.96

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.381788457588827

OPENEYE_Name 2,6-dimethylpyridine

SMILES c1cc(nc(c1)C)C

Canonical_SMILES Cc1cccc(n1)C

InChI 1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3

InChI_3D 1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8/E:(1,2)(4,5)(6,7)/rA:17nCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI32548

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.sdf

Formula	C₇H₉N
MW	107.15
InChIKey	OISVCGZHLKNMSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
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	1.53
logP	1.6984
PSA	12.89
MR	34.169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.24109
PM7_Total_Energy_ev	-1167.65243
PM7_Electronic_Energy_ev	-5468.50004
PM7_Dipole_Debye	1.53902
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	153.31
PM7_COSMO_Volue_cubic_ang	144.96
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.381788457588827
OPENEYE_Name	2,6-dimethylpyridine
SMILES	c1cc(nc(c1)C)C
Canonical_SMILES	Cc1cccc(n1)C
InChI	1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
InChI_3D	1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8/E:(1,2)(4,5)(6,7)/rA:17nCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI32548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32548.sdf