CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193071 (2535530)

Formula C₂₂H₂₃N₇O₂

MW 417.47

InChIKey UREZAFQRYNPCHA-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

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 2.1

logP 3.6214

PSA 110.61

MR 118.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.39075

PM7_Total_Energy_ev -4904.97931

PM7_Electronic_Energy_ev -40546.1745

PM7_Dipole_Debye 4.6234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 444.05

PM7_COSMO_Volue_cubic_ang 492.09

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.72337842846553

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

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

Canonical_SMILES CC(Nc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C)C

InChI 1/C22H23N7O2/c1-13(2)26-22-24-11-17(21(30)28-22)18-5-6-20(14(3)27-18)31-16-7-8-23-19(9-16)15-10-25-29(4)12-15/h5-13H,1-4H3,(H2,24,26,28,30)/f/h26,28H

InChI_3D 1S/C22H23N7O2/c1-13(2)26-22-24-11-17(21(30)28-22)18-5-6-20(14(3)27-18)31-16-7-8-23-19(9-16)15-10-25-29(4)12-15/h5-13H,1-4H3,(H2,24,26,28,30)

AuxInfo 1/1/N:19,20,18,21,2,1,3,5,4,6,14,7,22,13,8,10,15,12,11,9,16,17,23,26,24,29,25,28,27,30,31/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;;s19s20;s5d11;d6;d12s13;s14d17;s7s21s24;s16s17;s17s22;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;-.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;-6.0731,2.5007,0;-5.7053,3.8662,0;6.6937,-3.6113,0;-5.2065,2.9995,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;-2.6048,3.5012,0;5.6994,-3.7174,0;-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;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;-1.3067,3.2508,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-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;6.6407,-3.1141,0;6.7468,-4.1085,0;7.1909,-3.5582,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;

Duplicates CHEMBL5193071

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.sdf

Formula	C₂₂H₂₃N₇O₂
MW	417.47
InChIKey	UREZAFQRYNPCHA-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
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	2.1
logP	3.6214
PSA	110.61
MR	118.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.39075
PM7_Total_Energy_ev	-4904.97931
PM7_Electronic_Energy_ev	-40546.1745
PM7_Dipole_Debye	4.6234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	444.05
PM7_COSMO_Volue_cubic_ang	492.09
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.72337842846553
OPENEYE_Name	2-(isopropylamino)-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NC(C)C
Canonical_SMILES	CC(Nc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C)C
InChI	1/C22H23N7O2/c1-13(2)26-22-24-11-17(21(30)28-22)18-5-6-20(14(3)27-18)31-16-7-8-23-19(9-16)15-10-25-29(4)12-15/h5-13H,1-4H3,(H2,24,26,28,30)/f/h26,28H
InChI_3D	1S/C22H23N7O2/c1-13(2)26-22-24-11-17(21(30)28-22)18-5-6-20(14(3)27-18)31-16-7-8-23-19(9-16)15-10-25-29(4)12-15/h5-13H,1-4H3,(H2,24,26,28,30)
AuxInfo	1/1/N:19,20,18,21,2,1,3,5,4,6,14,7,22,13,8,10,15,12,11,9,16,17,23,26,24,29,25,28,27,30,31/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;;s19s20;s5d11;d6;d12s13;s14d17;s7s21s24;s16s17;s17s22;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;-.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;-6.0731,2.5007,0;-5.7053,3.8662,0;6.6937,-3.6113,0;-5.2065,2.9995,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;-2.6048,3.5012,0;5.6994,-3.7174,0;-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;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;-1.3067,3.2508,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-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;6.6407,-3.1141,0;6.7468,-4.1085,0;7.1909,-3.5582,0;-4.957,2.5662,0;-3.9113,1.7416,0;-4.3391,3.9984,0;
Duplicates	CHEMBL5193071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193071.sdf