CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30351 (8879)

Formula C₁₀H₈N₂

MW 156.19

InChIKey ROFVEXUMMXZLPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 0

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 1.87

logP 2.1436

PSA 25.78

MR 47.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.68401

PM7_Total_Energy_ev -1707.74434

PM7_Electronic_Energy_ev -9032.08505

PM7_Dipole_Debye 0.01262

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 189.93

PM7_COSMO_Volue_cubic_ang 189.83

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 3.1647141052147942

OPENEYE_Name 2-(2-pyridyl)pyridine

SMILES c1ccnc(c1)c2ccccn2

Canonical_SMILES c1ccc(nc1)c1ccccn1

InChI 1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H

InChI_3D 1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;

Duplicates ChEBI30351

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.sdf

Formula	C₁₀H₈N₂
MW	156.19
InChIKey	ROFVEXUMMXZLPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	0
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	1.87
logP	2.1436
PSA	25.78
MR	47.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.68401
PM7_Total_Energy_ev	-1707.74434
PM7_Electronic_Energy_ev	-9032.08505
PM7_Dipole_Debye	0.01262
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	189.93
PM7_COSMO_Volue_cubic_ang	189.83
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	3.1647141052147942
OPENEYE_Name	2-(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2ccccn2
Canonical_SMILES	c1ccc(nc1)c1ccccn1
InChI	1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
InChI_3D	1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;
Duplicates	ChEBI30351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30351.sdf