CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192630 (2535038)

Formula C₂₄H₂₅N₇O₂

MW 443.51

InChIKey XUJIISUKTLKCLK-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

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 2.71

logP 4.1556

PSA 110.61

MR 126.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.75127

PM7_Total_Energy_ev -5177.61382

PM7_Electronic_Energy_ev -44348.92258

PM7_Dipole_Debye 5.10764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 465.13

PM7_COSMO_Volue_cubic_ang 520.78

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.704423891564777

OPENEYE_Name 2-(cyclopentylamino)-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)NC5CCCC5

Canonical_SMILES Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC1CCCC1

InChI 1/C24H25N7O2/c1-15-22(33-18-9-10-25-21(11-18)16-12-27-31(2)14-16)8-7-20(28-15)19-13-26-24(30-23(19)32)29-17-5-3-4-6-17/h7-14,17H,3-6H2,1-2H3,(H2,26,29,30,32)/f/h29-30H

InChI_3D 1S/C24H25N7O2/c1-15-22(33-18-9-10-25-21(11-18)16-12-27-31(2)14-16)8-7-20(28-15)19-13-26-24(30-23(19)32)29-17-5-3-4-6-17/h7-14,17H,3-6H2,1-2H3,(H2,26,29,30,32)

AuxInfo 1/1/N:23,24,18,19,20,21,2,1,3,5,4,6,14,7,13,8,22,10,15,12,11,9,16,17,25,28,26,27,31,30,29,32,33/E:(3,4)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;s18;s18;s19;s20s21;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s22;d16;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;-7.2561,3.4363,0;-7.4673,2.4572,0;-6.2602,3.5403,0;-6.598,1.9541,0;-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;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;-7.7533,3.4897,0;-7.2554,3.9363,0;-7.6715,2.0008,0;-7.9425,2.6128,0;-6.3633,4.0296,0;-5.7842,3.6937,0;-6.2259,1.6201,0;-6.8918,1.5495,0;-5.5623,2.2211,0;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 CHEMBL5192630

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.sdf

Formula	C₂₄H₂₅N₇O₂
MW	443.51
InChIKey	XUJIISUKTLKCLK-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
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	2.71
logP	4.1556
PSA	110.61
MR	126.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.75127
PM7_Total_Energy_ev	-5177.61382
PM7_Electronic_Energy_ev	-44348.92258
PM7_Dipole_Debye	5.10764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	465.13
PM7_COSMO_Volue_cubic_ang	520.78
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.704423891564777
OPENEYE_Name	2-(cyclopentylamino)-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)NC5CCCC5
Canonical_SMILES	Cn1ncc(c1)c1nccc(c1)Oc1ccc(nc1C)c1cnc([nH]c1=O)NC1CCCC1
InChI	1/C24H25N7O2/c1-15-22(33-18-9-10-25-21(11-18)16-12-27-31(2)14-16)8-7-20(28-15)19-13-26-24(30-23(19)32)29-17-5-3-4-6-17/h7-14,17H,3-6H2,1-2H3,(H2,26,29,30,32)/f/h29-30H
InChI_3D	1S/C24H25N7O2/c1-15-22(33-18-9-10-25-21(11-18)16-12-27-31(2)14-16)8-7-20(28-15)19-13-26-24(30-23(19)32)29-17-5-3-4-6-17/h7-14,17H,3-6H2,1-2H3,(H2,26,29,30,32)
AuxInfo	1/1/N:23,24,18,19,20,21,2,1,3,5,4,6,14,7,13,8,22,10,15,12,11,9,16,17,25,28,26,27,31,30,29,32,33/E:(3,4)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;;s18;s18;s19;s20s21;s13;;s5d11;d6;d12s13;s14d17;s7s24s26;s16s17;s17s22;d16;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;-7.2561,3.4363,0;-7.4673,2.4572,0;-6.2602,3.5403,0;-6.598,1.9541,0;-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;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;-7.7533,3.4897,0;-7.2554,3.9363,0;-7.6715,2.0008,0;-7.9425,2.6128,0;-6.3633,4.0296,0;-5.7842,3.6937,0;-6.2259,1.6201,0;-6.8918,1.5495,0;-5.5623,2.2211,0;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	CHEMBL5192630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192630.sdf