CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192697 (2535119)

Formula C₂₁H₂₇N₉O

MW 421.5

InChIKey OPJVDVBBEFQKJW-TYKPWOCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.7061

PSA 132.54

MR 122.531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.22782

PM7_Total_Energy_ev -4913.16786

PM7_Electronic_Energy_ev -45168.84213

PM7_Dipole_Debye 5.72106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 426.36

PM7_COSMO_Volue_cubic_ang 520.42

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.132038315988647

OPENEYE_Name ~{N}-[3-[[[4-[(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)CNc2nc(nc(n2)NC)Nc3cc([nH]n3)C(C)(C)C

Canonical_SMILES CNc1nc(NCc2cccc(c2)NC(=O)C=C)nc(n1)Nc1n[nH]c(c1)C(C)(C)C

InChI 1/C21H27N9O/c1-6-17(31)24-14-9-7-8-13(10-14)12-23-19-26-18(22-5)27-20(28-19)25-16-11-15(29-30-16)21(2,3)4/h6-11H,1,12H2,2-5H3,(H,24,31)(H4,22,23,25,26,27,28,29,30)/f/h22-25,29H

InChI_3D 1S/C21H27N9O/c1-6-17(31)24-14-9-7-8-13(10-14)12-23-19-26-18(22-5)27-20(28-19)25-16-11-15(29-30-16)21(2,3)4/h6-11H,1,12H2,2-5H3,(H,24,31)(H4,22,23,25,26,27,28,29,30)

AuxInfo 1/1/N:13,16,17,18,19,14,1,2,3,4,5,20,6,7,8,9,15,11,12,10,21,29,30,27,28,25,23,24,26,22,31/E:(2,3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;;;d13;s14;;;;;s6;s8s16s17s18;d9;d10s11;s10d12;d11s12;s8s22;s7s15;s9s10;s11s19;s12s20;d15;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;s27;s28;s29;s30;/rC:5.1925,-2.014,0;4.3301,-1.5077,0;6.0652,-1.5153,0;5.2043,-.0089,0;-3.2939,.0248,0;4.3316,-.5077,0;6.0756,-.5102,0;-3.9621,-.7212,0;-2.3805,-.382,0;;.8675,-1.5027,0;1.735,0,0;7.8208,2.4822,0;7.8164,1.4822,0;6.9482,.986,0;-5.806,-1.5353,0;-5.5996,.4541,0;-6.6975,-.4374,0;1.7335,-3.0027,0;3.467,-.0051,0;-5.7028,-.5406,0;-2.4791,-1.3775,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.4613,-1.5885,0;6.9438,-.014,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;6.0844,1.4898,0;5.1895,-2.514,0;3.896,-1.7558,0;6.4964,-1.7684,0;5.205,.4911,0;-3.3985,.5137,0;8.2549,2.7303,0;7.3889,2.7341,0;8.2483,1.2303,0;-5.3087,-1.5869,0;-6.3033,-1.4836,0;-5.8576,-2.0326,0;-6.0969,.5057,0;-5.1023,.4025,0;-5.548,.9514,0;-6.7491,-.9347,0;-6.6459,.0599,0;-7.1948,-.3858,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;3.7183,.4272,0;3.2158,-.4374,0;-3.6641,-2.0455,0;7.3757,-.2659,0;-.869,.9974,0;.4345,-2.7527,0;2.604,.9974,0;

Duplicates CHEMBL5192697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.sdf

Formula	C₂₁H₂₇N₉O
MW	421.5
InChIKey	OPJVDVBBEFQKJW-TYKPWOCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.7061
PSA	132.54
MR	122.531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.22782
PM7_Total_Energy_ev	-4913.16786
PM7_Electronic_Energy_ev	-45168.84213
PM7_Dipole_Debye	5.72106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	426.36
PM7_COSMO_Volue_cubic_ang	520.42
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.132038315988647
OPENEYE_Name	~{N}-[3-[[[4-[(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)CNc2nc(nc(n2)NC)Nc3cc([nH]n3)C(C)(C)C
Canonical_SMILES	CNc1nc(NCc2cccc(c2)NC(=O)C=C)nc(n1)Nc1n[nH]c(c1)C(C)(C)C
InChI	1/C21H27N9O/c1-6-17(31)24-14-9-7-8-13(10-14)12-23-19-26-18(22-5)27-20(28-19)25-16-11-15(29-30-16)21(2,3)4/h6-11H,1,12H2,2-5H3,(H,24,31)(H4,22,23,25,26,27,28,29,30)/f/h22-25,29H
InChI_3D	1S/C21H27N9O/c1-6-17(31)24-14-9-7-8-13(10-14)12-23-19-26-18(22-5)27-20(28-19)25-16-11-15(29-30-16)21(2,3)4/h6-11H,1,12H2,2-5H3,(H,24,31)(H4,22,23,25,26,27,28,29,30)
AuxInfo	1/1/N:13,16,17,18,19,14,1,2,3,4,5,20,6,7,8,9,15,11,12,10,21,29,30,27,28,25,23,24,26,22,31/E:(2,3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;;;d13;s14;;;;;s6;s8s16s17s18;d9;d10s11;s10d12;d11s12;s8s22;s7s15;s9s10;s11s19;s12s20;d15;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;s27;s28;s29;s30;/rC:5.1925,-2.014,0;4.3301,-1.5077,0;6.0652,-1.5153,0;5.2043,-.0089,0;-3.2939,.0248,0;4.3316,-.5077,0;6.0756,-.5102,0;-3.9621,-.7212,0;-2.3805,-.382,0;;.8675,-1.5027,0;1.735,0,0;7.8208,2.4822,0;7.8164,1.4822,0;6.9482,.986,0;-5.806,-1.5353,0;-5.5996,.4541,0;-6.6975,-.4374,0;1.7335,-3.0027,0;3.467,-.0051,0;-5.7028,-.5406,0;-2.4791,-1.3775,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.4613,-1.5885,0;6.9438,-.014,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;6.0844,1.4898,0;5.1895,-2.514,0;3.896,-1.7558,0;6.4964,-1.7684,0;5.205,.4911,0;-3.3985,.5137,0;8.2549,2.7303,0;7.3889,2.7341,0;8.2483,1.2303,0;-5.3087,-1.5869,0;-6.3033,-1.4836,0;-5.8576,-2.0326,0;-6.0969,.5057,0;-5.1023,.4025,0;-5.548,.9514,0;-6.7491,-.9347,0;-6.6459,.0599,0;-7.1948,-.3858,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;3.7183,.4272,0;3.2158,-.4374,0;-3.6641,-2.0455,0;7.3757,-.2659,0;-.869,.9974,0;.4345,-2.7527,0;2.604,.9974,0;
Duplicates	CHEMBL5192697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192697.sdf