CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30985 (9029)

Formula C₁₀H₈N₂

MW 156.19

InChIKey MWVTWFVJZLCBMC-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 1.78

logP 2.1436

PSA 25.78

MR 47.468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.30402

PM7_Total_Energy_ev -1707.84374

PM7_Electronic_Energy_ev -9014.08017

PM7_Dipole_Debye 0.0014

PM7_Point_Group D2

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 190.02

PM7_COSMO_Volue_cubic_ang 192.53

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -5.6945

PM7_Electronigativity_ev 5.6945

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 3.3852521400981312

OPENEYE_Name 4-(4-pyridyl)pyridine

SMILES c1cnccc1c2ccncc2

Canonical_SMILES n1ccc(cc1)c1ccncc1

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

InChI_3D 1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/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;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;

Duplicates ChEBI30985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.sdf

Formula	C₁₀H₈N₂
MW	156.19
InChIKey	MWVTWFVJZLCBMC-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	1.78
logP	2.1436
PSA	25.78
MR	47.468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.30402
PM7_Total_Energy_ev	-1707.84374
PM7_Electronic_Energy_ev	-9014.08017
PM7_Dipole_Debye	0.0014
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	190.02
PM7_COSMO_Volue_cubic_ang	192.53
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-5.6945
PM7_Electronigativity_ev	5.6945
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	3.3852521400981312
OPENEYE_Name	4-(4-pyridyl)pyridine
SMILES	c1cnccc1c2ccncc2
Canonical_SMILES	n1ccc(cc1)c1ccncc1
InChI	1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H
InChI_3D	1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/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;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;
Duplicates	ChEBI30985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30985.sdf