CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189932 (2532075)

Formula C₂₀H₁₇N₅

MW 327.39

InChIKey RRIBGTNHYRGCTK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.8279

PSA 67.35

MR 97.2637

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.79965

PM7_Total_Energy_ev -3614.31869

PM7_Electronic_Energy_ev -28339.11231

PM7_Dipole_Debye 5.30359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 351.64

PM7_COSMO_Volue_cubic_ang 397.22

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 3.373492357559177

OPENEYE_Name 3-[(5-methyl-1~{H}-pyrazol-3-yl)methyl]-5,6-diphenyl-1,2,4-triazine

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3cc([nH]n3)C)c4ccccc4

Canonical_SMILES Cc1[nH]nc(c1)Cc1nnc(c(n1)c1ccccc1)c1ccccc1

InChI 1/C20H17N5/c1-14-12-17(23-22-14)13-18-21-19(15-8-4-2-5-9-15)20(25-24-18)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H17N5/c1-14-12-17(23-22-14)13-18-21-19(15-8-4-2-5-9-15)20(25-24-18)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,20,17,12,13,16,18,14,15,21,25,23,24,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s12;s13d14;s11;d11;;s17;s16s18;s14d18;s15;d16;s18d22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s25;/rC:-3.2539,-1.8849,0;-2.6115,2.5027,0;-3.2582,-.8849,0;-2.3885,-2.3862,0;-1.7484,3.0078,0;-2.6115,1.5027,0;-2.3884,-.381,0;-1.5187,-1.8823,0;-.8764,2.5077,0;-1.7395,1.0026,0;3.5657,-1.9974,0;-1.5143,-.8772,0;-.8675,1.5026,0;;0,1.0052,0;3.4656,-1.0025,0;4.5449,-2.2075,0;1.735,0,0;5.2518,-3.8084,0;2.6003,-.5013,0;.8675,-.4975,0;.8675,1.5129,0;4.3789,-.5942,0;1.735,1.0052,0;5.0494,-1.3422,0;-3.6865,-2.1356,0;-3.0453,2.7514,0;-3.692,-.6362,0;-2.3885,-2.8862,0;-1.7506,3.5078,0;-3.0441,1.252,0;-2.3906,.119,0;-1.0861,-2.133,0;-.4449,2.7603,0;-1.7395,.5026,0;3.193,-2.3308,0;5.7092,-3.6064,0;4.7944,-4.0103,0;5.4537,-4.2657,0;2.3497,-.9339,0;2.8509,-.0686,0;5.5468,-1.2916,0;

Duplicates CHEMBL5189932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.sdf

Formula	C₂₀H₁₇N₅
MW	327.39
InChIKey	RRIBGTNHYRGCTK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.8279
PSA	67.35
MR	97.2637
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.79965
PM7_Total_Energy_ev	-3614.31869
PM7_Electronic_Energy_ev	-28339.11231
PM7_Dipole_Debye	5.30359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	351.64
PM7_COSMO_Volue_cubic_ang	397.22
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	3.373492357559177
OPENEYE_Name	3-[(5-methyl-1~{H}-pyrazol-3-yl)methyl]-5,6-diphenyl-1,2,4-triazine
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3cc([nH]n3)C)c4ccccc4
Canonical_SMILES	Cc1[nH]nc(c1)Cc1nnc(c(n1)c1ccccc1)c1ccccc1
InChI	1/C20H17N5/c1-14-12-17(23-22-14)13-18-21-19(15-8-4-2-5-9-15)20(25-24-18)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N5/c1-14-12-17(23-22-14)13-18-21-19(15-8-4-2-5-9-15)20(25-24-18)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,20,17,12,13,16,18,14,15,21,25,23,24,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s12;s13d14;s11;d11;;s17;s16s18;s14d18;s15;d16;s18d22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s25;/rC:-3.2539,-1.8849,0;-2.6115,2.5027,0;-3.2582,-.8849,0;-2.3885,-2.3862,0;-1.7484,3.0078,0;-2.6115,1.5027,0;-2.3884,-.381,0;-1.5187,-1.8823,0;-.8764,2.5077,0;-1.7395,1.0026,0;3.5657,-1.9974,0;-1.5143,-.8772,0;-.8675,1.5026,0;;0,1.0052,0;3.4656,-1.0025,0;4.5449,-2.2075,0;1.735,0,0;5.2518,-3.8084,0;2.6003,-.5013,0;.8675,-.4975,0;.8675,1.5129,0;4.3789,-.5942,0;1.735,1.0052,0;5.0494,-1.3422,0;-3.6865,-2.1356,0;-3.0453,2.7514,0;-3.692,-.6362,0;-2.3885,-2.8862,0;-1.7506,3.5078,0;-3.0441,1.252,0;-2.3906,.119,0;-1.0861,-2.133,0;-.4449,2.7603,0;-1.7395,.5026,0;3.193,-2.3308,0;5.7092,-3.6064,0;4.7944,-4.0103,0;5.4537,-4.2657,0;2.3497,-.9339,0;2.8509,-.0686,0;5.5468,-1.2916,0;
Duplicates	CHEMBL5189932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189932.sdf