CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188542 (102848)

Formula C₂₁H₁₄N₂

MW 294.36

InChIKey XZBXDOGIIUDHHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.33

logP 3.5846

PSA 25.78

MR 91.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.90668

PM7_Total_Energy_ev -3137.32449

PM7_Electronic_Energy_ev -21180.22675

PM7_Dipole_Debye 2.31509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 350.51

PM7_COSMO_Volue_cubic_ang 368.21

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.284709062943682

OPENEYE_Name 4-[2-[2-methyl-3-[2-(4-pyridyl)ethynyl]phenyl]ethynyl]pyridine

SMILES C(#Cc1ccncc1)c2cccc(c2C)C#Cc3ccncc3

Canonical_SMILES Cc1c(cccc1C#Cc1ccncc1)C#Cc1ccncc1

InChI 1/C21H14N2/c1-17-20(7-5-18-9-13-22-14-10-18)3-2-4-21(17)8-6-19-11-15-23-16-12-19/h2-4,9-16H,1H3

InChI_3D 1S/C21H14N2/c1-17-20(7-5-18-9-13-22-14-10-18)3-2-4-21(17)8-6-19-11-15-23-16-12-19/h2-4,9-16H,1H3

AuxInfo 1/0/N:21,5,6,7,3,4,1,2,8,9,10,11,12,13,14,15,20,18,19,16,17,22,23/E:(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;d8;s9;d10;s11;s1s6;s2d7;s3s8d9;s4s10d11;d16s17;s20;s12d13;s14d15;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;/rC:0,-2,0;1.7261,-5.0102,0;0,-1,0;2.5892,-5.5153,0;-.8721,-4.5001,0;-.872,-3.5,0;-.0089,-5.0051,0;-.8675,.4975,0;.8675,.4975,0;4.3198,-5.523,0;3.4434,-7.0204,0;-.8675,1.5027,0;.8675,1.5027,0;5.1873,-6.0307,0;4.311,-7.5281,0;0,-3,0;.8631,-4.5051,0;;3.4522,-6.0204,0;.872,-3.5,0;1.7395,-3.0026,0;0,2.0104,0;5.1873,-7.0359,0;-1.3058,-4.7488,0;-1.3046,-3.2494,0;-.0111,-5.5051,0;-1.3001,.2469,0;1.3001,.2469,0;4.322,-5.023,0;3.0086,-7.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6211,-5.782,0;4.3066,-8.0281,0;1.9882,-3.4363,0;1.4907,-2.5688,0;2.1732,-2.7538,0;

Duplicates ChEBI188542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.sdf

Formula	C₂₁H₁₄N₂
MW	294.36
InChIKey	XZBXDOGIIUDHHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.33
logP	3.5846
PSA	25.78
MR	91.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.90668
PM7_Total_Energy_ev	-3137.32449
PM7_Electronic_Energy_ev	-21180.22675
PM7_Dipole_Debye	2.31509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	350.51
PM7_COSMO_Volue_cubic_ang	368.21
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.284709062943682
OPENEYE_Name	4-[2-[2-methyl-3-[2-(4-pyridyl)ethynyl]phenyl]ethynyl]pyridine
SMILES	C(#Cc1ccncc1)c2cccc(c2C)C#Cc3ccncc3
Canonical_SMILES	Cc1c(cccc1C#Cc1ccncc1)C#Cc1ccncc1
InChI	1/C21H14N2/c1-17-20(7-5-18-9-13-22-14-10-18)3-2-4-21(17)8-6-19-11-15-23-16-12-19/h2-4,9-16H,1H3
InChI_3D	1S/C21H14N2/c1-17-20(7-5-18-9-13-22-14-10-18)3-2-4-21(17)8-6-19-11-15-23-16-12-19/h2-4,9-16H,1H3
AuxInfo	1/0/N:21,5,6,7,3,4,1,2,8,9,10,11,12,13,14,15,20,18,19,16,17,22,23/E:(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;d8;s9;d10;s11;s1s6;s2d7;s3s8d9;s4s10d11;d16s17;s20;s12d13;s14d15;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;/rC:0,-2,0;1.7261,-5.0102,0;0,-1,0;2.5892,-5.5153,0;-.8721,-4.5001,0;-.872,-3.5,0;-.0089,-5.0051,0;-.8675,.4975,0;.8675,.4975,0;4.3198,-5.523,0;3.4434,-7.0204,0;-.8675,1.5027,0;.8675,1.5027,0;5.1873,-6.0307,0;4.311,-7.5281,0;0,-3,0;.8631,-4.5051,0;;3.4522,-6.0204,0;.872,-3.5,0;1.7395,-3.0026,0;0,2.0104,0;5.1873,-7.0359,0;-1.3058,-4.7488,0;-1.3046,-3.2494,0;-.0111,-5.5051,0;-1.3001,.2469,0;1.3001,.2469,0;4.322,-5.023,0;3.0086,-7.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6211,-5.782,0;4.3066,-8.0281,0;1.9882,-3.4363,0;1.4907,-2.5688,0;2.1732,-2.7538,0;
Duplicates	ChEBI188542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188542.sdf