CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI245199 (108694)

Formula C₁₅H₁₁N₃

MW 233.27

InChIKey DRGAZIDRYFYHIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.2056

PSA 38.67

MR 70.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.70309

PM7_Total_Energy_ev -2548.1713

PM7_Electronic_Energy_ev -16297.54022

PM7_Dipole_Debye 2.32303

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 263.95

PM7_COSMO_Volue_cubic_ang 277.7

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.152043632914394

OPENEYE_Name 2,6-bis(2-pyridyl)pyridine

SMILES c1ccnc(c1)c2cccc(n2)c3ccccn3

Canonical_SMILES c1ccc(nc1)c1cccc(n1)c1ccccn1

InChI 1/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H

InChI_3D 1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H

AuxInfo 1/0/N:1,2,4,5,3,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;s4;s5;d6;d7;s8s12;d9s13;d10s12;d11s13;d14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;1.7615,6.0052,0;3.4701,1.9898,0;-.8675,.4975,0;2.629,6.5026,0;.8675,.4975,0;1.7527,5.0052,0;2.6025,1.4924,0;3.4789,2.9898,0;-.8675,1.5027,0;3.4966,5.9949,0;.8675,1.5027,0;2.6202,4.4975,0;1.735,2.0001,0;2.6113,3.4976,0;0,2.0104,0;3.4966,4.9898,0;1.735,3.0053,0;0,-.5,0;1.3299,6.2578,0;3.9016,1.7373,0;-1.3001,.2469,0;2.6312,7.0026,0;1.3001,.2469,0;1.3178,4.7584,0;2.6003,.9924,0;3.9137,3.2366,0;-1.3012,1.7514,0;3.9303,6.2436,0;

Duplicates ChEBI245199

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.sdf

Formula	C₁₅H₁₁N₃
MW	233.27
InChIKey	DRGAZIDRYFYHIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.2056
PSA	38.67
MR	70.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.70309
PM7_Total_Energy_ev	-2548.1713
PM7_Electronic_Energy_ev	-16297.54022
PM7_Dipole_Debye	2.32303
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	263.95
PM7_COSMO_Volue_cubic_ang	277.7
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.152043632914394
OPENEYE_Name	2,6-bis(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2cccc(n2)c3ccccn3
Canonical_SMILES	c1ccc(nc1)c1cccc(n1)c1ccccn1
InChI	1/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
InChI_3D	1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
AuxInfo	1/0/N:1,2,4,5,3,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;s4;s5;d6;d7;s8s12;d9s13;d10s12;d11s13;d14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;1.7615,6.0052,0;3.4701,1.9898,0;-.8675,.4975,0;2.629,6.5026,0;.8675,.4975,0;1.7527,5.0052,0;2.6025,1.4924,0;3.4789,2.9898,0;-.8675,1.5027,0;3.4966,5.9949,0;.8675,1.5027,0;2.6202,4.4975,0;1.735,2.0001,0;2.6113,3.4976,0;0,2.0104,0;3.4966,4.9898,0;1.735,3.0053,0;0,-.5,0;1.3299,6.2578,0;3.9016,1.7373,0;-1.3001,.2469,0;2.6312,7.0026,0;1.3001,.2469,0;1.3178,4.7584,0;2.6003,.9924,0;3.9137,3.2366,0;-1.3012,1.7514,0;3.9303,6.2436,0;
Duplicates	ChEBI245199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000245000-0000245249/ChEBI245199.sdf