CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190410 (2532630)

Formula C₂₄H₂₅N₇O₃

MW 459.51

InChIKey MUDZWVCKAOGYGL-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.392

PSA 119.84

MR 127.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.12662

PM7_Total_Energy_ev -5472.60811

PM7_Electronic_Energy_ev -46882.37385

PM7_Dipole_Debye 3.2262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 471.77

PM7_COSMO_Volue_cubic_ang 529.07

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.804465733531084

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

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NC5CCOCC5

Canonical_SMILES Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC1CCOCC1

InChI 1/C24H25N7O3/c1-15-22(34-18-5-8-25-21(11-18)16-12-27-31(2)14-16)4-3-20(28-15)19-13-26-24(30-23(19)32)29-17-6-9-33-10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H2,26,29,30,32)/f/h29-30H

InChI_3D 1S/C24H25N7O3/c1-15-22(34-18-5-8-25-21(11-18)16-12-27-31(2)14-16)4-3-20(28-15)19-13-26-24(30-23(19)32)29-17-6-9-33-10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H2,26,29,30,32)

AuxInfo 1/1/N:23,24,2,1,3,18,19,5,20,21,4,6,14,7,13,8,22,10,15,12,11,9,16,17,25,28,26,27,31,30,29,32,33,34/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;;s18;s19;s18s19;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s22;d16;s20s21;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s30;s31;/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;-6.4973,1.8577,0;-6.1954,3.5662,0;-7.4872,2.0326,0;-7.1853,3.7411,0;-5.8565,2.6254,0;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;-7.8362,2.9752,0;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;-6.0639,1.6084,0;-6.668,1.3877,0;-6.1948,4.0662,0;-5.7028,3.6519,0;-7.4864,1.5326,0;-7.9793,1.944,0;-7.6172,3.993,0;-7.0132,4.2106,0;-5.5348,2.2426,0;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;-4.3391,3.9984,0;

Duplicates CHEMBL5190410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.sdf

Formula	C₂₄H₂₅N₇O₃
MW	459.51
InChIKey	MUDZWVCKAOGYGL-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.392
PSA	119.84
MR	127.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.12662
PM7_Total_Energy_ev	-5472.60811
PM7_Electronic_Energy_ev	-46882.37385
PM7_Dipole_Debye	3.2262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	471.77
PM7_COSMO_Volue_cubic_ang	529.07
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.804465733531084
OPENEYE_Name	5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-2-(tetrahydropyran-4-ylamino)-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NC5CCOCC5
Canonical_SMILES	Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC1CCOCC1
InChI	1/C24H25N7O3/c1-15-22(34-18-5-8-25-21(11-18)16-12-27-31(2)14-16)4-3-20(28-15)19-13-26-24(30-23(19)32)29-17-6-9-33-10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H2,26,29,30,32)/f/h29-30H
InChI_3D	1S/C24H25N7O3/c1-15-22(34-18-5-8-25-21(11-18)16-12-27-31(2)14-16)4-3-20(28-15)19-13-26-24(30-23(19)32)29-17-6-9-33-10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H2,26,29,30,32)
AuxInfo	1/1/N:23,24,2,1,3,18,19,5,20,21,4,6,14,7,13,8,22,10,15,12,11,9,16,17,25,28,26,27,31,30,29,32,33,34/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;;s18;s19;s18s19;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s22;d16;s20s21;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s30;s31;/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;-6.4973,1.8577,0;-6.1954,3.5662,0;-7.4872,2.0326,0;-7.1853,3.7411,0;-5.8565,2.6254,0;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;-7.8362,2.9752,0;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;-6.0639,1.6084,0;-6.668,1.3877,0;-6.1948,4.0662,0;-5.7028,3.6519,0;-7.4864,1.5326,0;-7.9793,1.944,0;-7.6172,3.993,0;-7.0132,4.2106,0;-5.5348,2.2426,0;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;-4.3391,3.9984,0;
Duplicates	CHEMBL5190410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190410.sdf