CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112139 (13281)

Formula C₈H₁₂N₂

MW 136.2

InChIKey ZZJZYPNBSXHQQS-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.8131

PSA 24.92

MR 43.4747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.84793

PM7_Total_Energy_ev -1517.33038

PM7_Electronic_Energy_ev -8063.15838

PM7_Dipole_Debye 1.41409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 187.31

PM7_COSMO_Volue_cubic_ang 183.09

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.061

PM7_Electronigativity_ev 4.061

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 1.867692072480181

OPENEYE_Name ~{N},4,6-trimethylpyridin-2-amine

SMILES c1c(cc(nc1C)NC)C

Canonical_SMILES CNc1cc(C)cc(n1)C

InChI 1/C8H12N2/c1-6-4-7(2)10-8(5-6)9-3/h4-5H,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H12N2/c1-6-4-7(2)10-8(5-6)9-3/h4-5H,1-3H3,(H,9,10)

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,10,9/F:m/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;s4;;d4s5;s5s8;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1673,1.7489,0;

Duplicates CHEMBL112139

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	ZZJZYPNBSXHQQS-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.8131
PSA	24.92
MR	43.4747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.84793
PM7_Total_Energy_ev	-1517.33038
PM7_Electronic_Energy_ev	-8063.15838
PM7_Dipole_Debye	1.41409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	187.31
PM7_COSMO_Volue_cubic_ang	183.09
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.061
PM7_Electronigativity_ev	4.061
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	1.867692072480181
OPENEYE_Name	~{N},4,6-trimethylpyridin-2-amine
SMILES	c1c(cc(nc1C)NC)C
Canonical_SMILES	CNc1cc(C)cc(n1)C
InChI	1/C8H12N2/c1-6-4-7(2)10-8(5-6)9-3/h4-5H,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H12N2/c1-6-4-7(2)10-8(5-6)9-3/h4-5H,1-3H3,(H,9,10)
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,10,9/F:m/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;s4;;d4s5;s5s8;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1673,1.7489,0;
Duplicates	CHEMBL112139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112139.sdf