CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186775 (2528645)

Formula C₂₂H₁₈N₄

MW 338.41

InChIKey SKSLFAZITUVLFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 4.3858

PSA 51.56

MR 102.754

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.94737

PM7_Total_Energy_ev -3687.8104

PM7_Electronic_Energy_ev -30384.22819

PM7_Dipole_Debye 2.74496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 344.82

PM7_COSMO_Volue_cubic_ang 422.25

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.492989613180516

OPENEYE_Name 5,6-diphenyl-3-[2-(3-pyridyl)ethyl]-1,2,4-triazine

SMILES c1ccc(cc1)c2c(nnc(n2)CCc3cccnc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)c1nc(CCc2cccnc2)nnc1c1ccccc1

InChI 1/C22H18N4/c1-3-9-18(10-4-1)21-22(19-11-5-2-6-12-19)26-25-20(24-21)14-13-17-8-7-15-23-16-17/h1-12,15-16H,13-14H2

InChI_3D 1S/C22H18N4/c1-3-9-18(10-4-1)21-22(19-11-5-2-6-12-19)26-25-20(24-21)14-13-17-8-7-15-23-16-17/h1-12,15-16H,13-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,8,9,10,11,21,22,13,14,17,15,16,20,18,19,23,24,26,25/E:(3,4)(5,6)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;;s17;s20s21;d13s14;s18d20;s19;s20d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:8.4523,.8787,0;7.8099,-3.509,0;8.4566,-.1214,0;7.5869,1.3799,0;6.9468,-4.014,0;7.8099,-2.5089,0;-.8675,.4975,0;7.5868,-.6252,0;6.7171,.8761,0;6.0748,-3.514,0;6.9379,-2.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;6.7127,-.1291,0;6.0659,-2.5089,0;.8675,.4975,0;5.1984,-1.0063,0;5.1984,-2.0115,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;4.3309,-.5088,0;4.3309,-2.5192,0;3.4634,-2.0115,0;8.8849,1.1293,0;8.2437,-3.7577,0;8.8904,-.3701,0;7.5869,1.8799,0;6.949,-4.514,0;8.2425,-2.2583,0;-1.3001,.2469,0;7.589,-1.1252,0;6.2845,1.1267,0;5.6433,-3.7666,0;6.9379,-1.5089,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates CHEMBL5186775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.sdf

Formula	C₂₂H₁₈N₄
MW	338.41
InChIKey	SKSLFAZITUVLFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	4.3858
PSA	51.56
MR	102.754
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.94737
PM7_Total_Energy_ev	-3687.8104
PM7_Electronic_Energy_ev	-30384.22819
PM7_Dipole_Debye	2.74496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	344.82
PM7_COSMO_Volue_cubic_ang	422.25
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.492989613180516
OPENEYE_Name	5,6-diphenyl-3-[2-(3-pyridyl)ethyl]-1,2,4-triazine
SMILES	c1ccc(cc1)c2c(nnc(n2)CCc3cccnc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)c1nc(CCc2cccnc2)nnc1c1ccccc1
InChI	1/C22H18N4/c1-3-9-18(10-4-1)21-22(19-11-5-2-6-12-19)26-25-20(24-21)14-13-17-8-7-15-23-16-17/h1-12,15-16H,13-14H2
InChI_3D	1S/C22H18N4/c1-3-9-18(10-4-1)21-22(19-11-5-2-6-12-19)26-25-20(24-21)14-13-17-8-7-15-23-16-17/h1-12,15-16H,13-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,8,9,10,11,21,22,13,14,17,15,16,20,18,19,23,24,26,25/E:(3,4)(5,6)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;;s17;s20s21;d13s14;s18d20;s19;s20d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:8.4523,.8787,0;7.8099,-3.509,0;8.4566,-.1214,0;7.5869,1.3799,0;6.9468,-4.014,0;7.8099,-2.5089,0;-.8675,.4975,0;7.5868,-.6252,0;6.7171,.8761,0;6.0748,-3.514,0;6.9379,-2.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;6.7127,-.1291,0;6.0659,-2.5089,0;.8675,.4975,0;5.1984,-1.0063,0;5.1984,-2.0115,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;4.3309,-.5088,0;4.3309,-2.5192,0;3.4634,-2.0115,0;8.8849,1.1293,0;8.2437,-3.7577,0;8.8904,-.3701,0;7.5869,1.8799,0;6.949,-4.514,0;8.2425,-2.2583,0;-1.3001,.2469,0;7.589,-1.1252,0;6.2845,1.1267,0;5.6433,-3.7666,0;6.9379,-1.5089,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	CHEMBL5186775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186775.sdf