CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189828 (2531959)

Formula C₂₄H₂₅N₇O₂

MW 443.51

InChIKey UHWRZSFKINYFKS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.7834

PSA 101.82

MR 129.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.32273

PM7_Total_Energy_ev -5177.4853

PM7_Electronic_Energy_ev -44682.55894

PM7_Dipole_Debye 4.99052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 459.16

PM7_COSMO_Volue_cubic_ang 518.16

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.6800430389221557

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

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)N5CCCCC5

Canonical_SMILES Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)N1CCCCC1

InChI 1/C24H25N7O2/c1-16-22(33-18-8-9-25-21(12-18)17-13-27-30(2)15-17)7-6-20(28-16)19-14-26-24(29-23(19)32)31-10-4-3-5-11-31/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,26,29,32)/f/h29H

InChI_3D 1S/C24H25N7O2/c1-16-22(33-18-8-9-25-21(12-18)17-13-27-30(2)15-17)7-6-20(28-16)19-14-26-24(29-23(19)32)31-10-4-3-5-11-31/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,26,29,32)

AuxInfo 1/1/N:23,24,18,19,20,2,1,3,5,21,22,4,6,14,7,13,8,10,15,12,11,9,16,17,25,28,26,27,30,29,31,32,33/E:(4,5)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;s18;s18;s19;s20;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s21s22;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s30;/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;-6.0795,4.5059,0;-5.2142,5.0073,0;-6.0837,3.5059,0;-4.3444,4.5035,0;-5.2139,3.0021,0;2.3856,2.3732,0;6.6937,-3.6113,0;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;-6.5721,4.4202,0;-6.2503,4.9758,0;-5.5359,5.3901,0;-4.8927,5.3902,0;-6.2558,3.0364,0;-6.5758,3.5943,0;-4.1737,4.9735,0;-3.8517,4.418,0;-4.8945,2.6174,0;-5.5365,2.6202,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.6407,-3.1141,0;6.7468,-4.1085,0;7.1909,-3.5582,0;-3.9113,1.7416,0;

Duplicates CHEMBL5189828

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.sdf

Formula	C₂₄H₂₅N₇O₂
MW	443.51
InChIKey	UHWRZSFKINYFKS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.7834
PSA	101.82
MR	129.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.32273
PM7_Total_Energy_ev	-5177.4853
PM7_Electronic_Energy_ev	-44682.55894
PM7_Dipole_Debye	4.99052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	459.16
PM7_COSMO_Volue_cubic_ang	518.16
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.6800430389221557
OPENEYE_Name	5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-2-(1-piperidyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)N5CCCCC5
Canonical_SMILES	Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)N1CCCCC1
InChI	1/C24H25N7O2/c1-16-22(33-18-8-9-25-21(12-18)17-13-27-30(2)15-17)7-6-20(28-16)19-14-26-24(29-23(19)32)31-10-4-3-5-11-31/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,26,29,32)/f/h29H
InChI_3D	1S/C24H25N7O2/c1-16-22(33-18-8-9-25-21(12-18)17-13-27-30(2)15-17)7-6-20(28-16)19-14-26-24(29-23(19)32)31-10-4-3-5-11-31/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,26,29,32)
AuxInfo	1/1/N:23,24,18,19,20,2,1,3,5,21,22,4,6,14,7,13,8,10,15,12,11,9,16,17,25,28,26,27,30,29,31,32,33/E:(4,5)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;s18;s18;s19;s20;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s21s22;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s30;/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;-6.0795,4.5059,0;-5.2142,5.0073,0;-6.0837,3.5059,0;-4.3444,4.5035,0;-5.2139,3.0021,0;2.3856,2.3732,0;6.6937,-3.6113,0;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;-6.5721,4.4202,0;-6.2503,4.9758,0;-5.5359,5.3901,0;-4.8927,5.3902,0;-6.2558,3.0364,0;-6.5758,3.5943,0;-4.1737,4.9735,0;-3.8517,4.418,0;-4.8945,2.6174,0;-5.5365,2.6202,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.6407,-3.1141,0;6.7468,-4.1085,0;7.1909,-3.5582,0;-3.9113,1.7416,0;
Duplicates	CHEMBL5189828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189828.sdf