CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189742 (2531860)

Formula C₂₃H₂₅N₇O₂

MW 431.5

InChIKey UECQTNRFEUFIHT-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.1043

PSA 110.61

MR 123.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.54349

PM7_Total_Energy_ev -5055.00993

PM7_Electronic_Energy_ev -42667.19815

PM7_Dipole_Debye 4.80575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 462.8

PM7_COSMO_Volue_cubic_ang 514.34

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.713130407911001

OPENEYE_Name 5-[5-[[2-(1-ethylpyrazol-4-yl)-4-pyridyl]oxy]-6-methyl-2-pyridyl]-2-(isopropylamino)-1~{H}-pyrimidin-6-one

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)CC)C)c4cnc([nH]c4=O)NC(C)C

Canonical_SMILES CCn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC(C)C

InChI 1/C23H25N7O2/c1-5-30-13-16(11-26-30)20-10-17(8-9-24-20)32-21-7-6-19(28-15(21)4)18-12-25-23(27-14(2)3)29-22(18)31/h6-14H,5H2,1-4H3,(H2,25,27,29,31)/f/h27,29H

InChI_3D 1S/C23H25N7O2/c1-5-30-13-16(11-26-30)20-10-17(8-9-24-20)32-21-7-6-19(28-15(21)4)18-12-25-23(27-14(2)3)29-22(18)31/h6-14H,5H2,1-4H3,(H2,25,27,29,31)

AuxInfo 1/1/N:19,20,21,18,22,2,1,3,5,4,6,14,7,23,13,8,10,15,12,11,9,16,17,24,27,25,30,26,29,28,31,32/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;;s19;s20s21;s5d11;d6;d12s13;s14d17;s7s22s25;s16s17;s17s23;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s29;s30;/rC:;-.8675,.4975,0;1.511,-2.6259,0;3.246,-2.6285,0;1.5096,-3.6311,0;4.2186,-5.1265,0;5.0262,-3.7248,0;4.1113,-4.1324,0;.8675,.4975,0;2.3792,-2.1297,0;3.2446,-3.6337,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7393,3.0001,0;-1.735,2.0001,0;-2.6047,1.4962,0;-3.4744,2.9972,0;2.3856,2.3732,0;7.687,-4.2552,0;-6.0731,2.5007,0;-5.7053,3.8662,0;6.6926,-4.3613,0;-5.2065,2.9995,0;2.3763,-4.1401,0;5.1965,-5.3377,0;0,2.0104,0;-2.6048,3.5012,0;5.6983,-4.4674,0;-3.4786,1.9923,0;-4.3398,3.4984,0;-2.6002,.4962,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0787,-2.3747,0;3.679,-2.3785,0;1.0754,-3.8792,0;3.847,-5.461,0;5.1294,-3.2356,0;-1.3067,3.2508,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.74,-4.7524,0;7.6339,-3.758,0;8.1842,-4.2021,0;-5.8237,2.0673,0;-6.3226,2.934,0;-6.5065,2.2513,0;-6.1387,3.6168,0;-5.272,4.1157,0;-5.9547,4.2996,0;6.6396,-3.8641,0;6.7457,-4.8585,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;

Duplicates CHEMBL5189742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.sdf

Formula	C₂₃H₂₅N₇O₂
MW	431.5
InChIKey	UECQTNRFEUFIHT-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.1043
PSA	110.61
MR	123.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.54349
PM7_Total_Energy_ev	-5055.00993
PM7_Electronic_Energy_ev	-42667.19815
PM7_Dipole_Debye	4.80575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	462.8
PM7_COSMO_Volue_cubic_ang	514.34
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.713130407911001
OPENEYE_Name	5-[5-[[2-(1-ethylpyrazol-4-yl)-4-pyridyl]oxy]-6-methyl-2-pyridyl]-2-(isopropylamino)-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)CC)C)c4cnc([nH]c4=O)NC(C)C
Canonical_SMILES	CCn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC(C)C
InChI	1/C23H25N7O2/c1-5-30-13-16(11-26-30)20-10-17(8-9-24-20)32-21-7-6-19(28-15(21)4)18-12-25-23(27-14(2)3)29-22(18)31/h6-14H,5H2,1-4H3,(H2,25,27,29,31)/f/h27,29H
InChI_3D	1S/C23H25N7O2/c1-5-30-13-16(11-26-30)20-10-17(8-9-24-20)32-21-7-6-19(28-15(21)4)18-12-25-23(27-14(2)3)29-22(18)31/h6-14H,5H2,1-4H3,(H2,25,27,29,31)
AuxInfo	1/1/N:19,20,21,18,22,2,1,3,5,4,6,14,7,23,13,8,10,15,12,11,9,16,17,24,27,25,30,26,29,28,31,32/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;;s19;s20s21;s5d11;d6;d12s13;s14d17;s7s22s25;s16s17;s17s23;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s29;s30;/rC:;-.8675,.4975,0;1.511,-2.6259,0;3.246,-2.6285,0;1.5096,-3.6311,0;4.2186,-5.1265,0;5.0262,-3.7248,0;4.1113,-4.1324,0;.8675,.4975,0;2.3792,-2.1297,0;3.2446,-3.6337,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7393,3.0001,0;-1.735,2.0001,0;-2.6047,1.4962,0;-3.4744,2.9972,0;2.3856,2.3732,0;7.687,-4.2552,0;-6.0731,2.5007,0;-5.7053,3.8662,0;6.6926,-4.3613,0;-5.2065,2.9995,0;2.3763,-4.1401,0;5.1965,-5.3377,0;0,2.0104,0;-2.6048,3.5012,0;5.6983,-4.4674,0;-3.4786,1.9923,0;-4.3398,3.4984,0;-2.6002,.4962,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0787,-2.3747,0;3.679,-2.3785,0;1.0754,-3.8792,0;3.847,-5.461,0;5.1294,-3.2356,0;-1.3067,3.2508,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.74,-4.7524,0;7.6339,-3.758,0;8.1842,-4.2021,0;-5.8237,2.0673,0;-6.3226,2.934,0;-6.5065,2.2513,0;-6.1387,3.6168,0;-5.272,4.1157,0;-5.9547,4.2996,0;6.6396,-3.8641,0;6.7457,-4.8585,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;
Duplicates	CHEMBL5189742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189742.sdf