CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192617 (106175)

Formula C₁₂H₁₂N₂

MW 184.24

InChIKey PTRATZCAGVBFIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.7604

PSA 25.78

MR 57.4

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.62515

PM7_Total_Energy_ev -2008.04236

PM7_Electronic_Energy_ev -11771.64222

PM7_Dipole_Debye 0.09057

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 228.38

PM7_COSMO_Volue_cubic_ang 232.31

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.8842982827569985

OPENEYE_Name 5-methyl-2-(5-methyl-2-pyridyl)pyridine

SMILES c1cc(ncc1C)c2ccc(cn2)C

Canonical_SMILES Cc1ccc(nc1)c1ccc(cn1)C

InChI 1/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

InChI_3D 1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4s9;s7;s8;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;-2.6025,3.5028,0;-.8675,.4975,0;-1.735,3.0053,0;.8675,1.5027,0;-3.47,2.0001,0;.8675,.4975,0;-3.47,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;1.7328,-.0038,0;-4.3353,3.5066,0;0,2.0104,0;-2.6025,1.4924,0;0,-.5,0;-2.6025,4.0028,0;-1.3001,.2469,0;-1.3023,3.256,0;1.3012,1.7514,0;-3.9037,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.5859,3.0739,0;-4.0847,3.9392,0;-4.7679,3.7572,0;

Duplicates ChEBI192617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.sdf

Formula	C₁₂H₁₂N₂
MW	184.24
InChIKey	PTRATZCAGVBFIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.7604
PSA	25.78
MR	57.4
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.62515
PM7_Total_Energy_ev	-2008.04236
PM7_Electronic_Energy_ev	-11771.64222
PM7_Dipole_Debye	0.09057
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	228.38
PM7_COSMO_Volue_cubic_ang	232.31
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.8842982827569985
OPENEYE_Name	5-methyl-2-(5-methyl-2-pyridyl)pyridine
SMILES	c1cc(ncc1C)c2ccc(cn2)C
Canonical_SMILES	Cc1ccc(nc1)c1ccc(cn1)C
InChI	1/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3
InChI_3D	1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4s9;s7;s8;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;-2.6025,3.5028,0;-.8675,.4975,0;-1.735,3.0053,0;.8675,1.5027,0;-3.47,2.0001,0;.8675,.4975,0;-3.47,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;1.7328,-.0038,0;-4.3353,3.5066,0;0,2.0104,0;-2.6025,1.4924,0;0,-.5,0;-2.6025,4.0028,0;-1.3001,.2469,0;-1.3023,3.256,0;1.3012,1.7514,0;-3.9037,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.5859,3.0739,0;-4.0847,3.9392,0;-4.7679,3.7572,0;
Duplicates	ChEBI192617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192617.sdf