CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI244752 (108693)

Formula C₂₁H₁₅N₃

MW 309.37

InChIKey GJYNLUDMTSJFDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

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 4.85

logP 4.8726

PSA 38.67

MR 96.135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.81601

PM7_Total_Energy_ev -3338.98969

PM7_Electronic_Energy_ev -24852.44412

PM7_Dipole_Debye 2.50445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 342.15

PM7_COSMO_Volue_cubic_ang 375.7

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.2517143827525103

OPENEYE_Name 4-phenyl-2-(2-pyridyl)-6-(3-pyridyl)pyridine

SMILES c1ccc(cc1)c2cc(nc(c2)c3ccccn3)c4cccnc4

Canonical_SMILES c1ccc(cc1)c1cc(nc(c1)c1cccnc1)c1ccccn1

InChI 1/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H

InChI_3D 1S/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,21,22,23,24/E:(2,3)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s6;s5;;d7s8;s9d15;d11s12s16;d10;s11s17;d12s19;d13s15;d14s19;d20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:2.6025,6.5132,0;3.47,6.0157,0;1.735,6.0157,0;;-.8675,.4975,0;6.0725,1.5103,0;3.47,5.0105,0;1.735,5.0105,0;5.2028,2.004,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;6.0769,.5051,0;-.8675,1.5027,0;4.3419,.4975,0;2.6025,4.5028,0;4.3375,1.5027,0;2.6025,3.5028,0;.8675,1.5027,0;3.47,2.0001,0;1.735,2.0001,0;5.2116,-.0064,0;0,2.0104,0;2.6025,1.4924,0;2.6025,7.0132,0;3.9026,6.2664,0;1.3023,6.2664,0;0,-.5,0;-1.3001,.2469,0;6.504,1.7629,0;3.9037,4.7618,0;1.3012,4.7618,0;5.2006,2.504,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;6.5117,.2583,0;-1.3012,1.7514,0;3.9093,.2469,0;

Duplicates ChEBI244752

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.sdf

Formula	C₂₁H₁₅N₃
MW	309.37
InChIKey	GJYNLUDMTSJFDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
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	4.85
logP	4.8726
PSA	38.67
MR	96.135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.81601
PM7_Total_Energy_ev	-3338.98969
PM7_Electronic_Energy_ev	-24852.44412
PM7_Dipole_Debye	2.50445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	342.15
PM7_COSMO_Volue_cubic_ang	375.7
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.2517143827525103
OPENEYE_Name	4-phenyl-2-(2-pyridyl)-6-(3-pyridyl)pyridine
SMILES	c1ccc(cc1)c2cc(nc(c2)c3ccccn3)c4cccnc4
Canonical_SMILES	c1ccc(cc1)c1cc(nc(c1)c1cccnc1)c1ccccn1
InChI	1/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H
InChI_3D	1S/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,21,22,23,24/E:(2,3)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s6;s5;;d7s8;s9d15;d11s12s16;d10;s11s17;d12s19;d13s15;d14s19;d20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:2.6025,6.5132,0;3.47,6.0157,0;1.735,6.0157,0;;-.8675,.4975,0;6.0725,1.5103,0;3.47,5.0105,0;1.735,5.0105,0;5.2028,2.004,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;6.0769,.5051,0;-.8675,1.5027,0;4.3419,.4975,0;2.6025,4.5028,0;4.3375,1.5027,0;2.6025,3.5028,0;.8675,1.5027,0;3.47,2.0001,0;1.735,2.0001,0;5.2116,-.0064,0;0,2.0104,0;2.6025,1.4924,0;2.6025,7.0132,0;3.9026,6.2664,0;1.3023,6.2664,0;0,-.5,0;-1.3001,.2469,0;6.504,1.7629,0;3.9037,4.7618,0;1.3012,4.7618,0;5.2006,2.504,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;6.5117,.2583,0;-1.3012,1.7514,0;3.9093,.2469,0;
Duplicates	ChEBI244752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000244750-0000244999/ChEBI244752.sdf