CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188545_p0 (2530528)

Formula C₂₅H₃₃N₇O

MW 447.58

InChIKey FBYMUXLPXUHYGV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.5682

PSA 79.18

MR 138.702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.32472

PM7_Total_Energy_ev -5113.42596

PM7_Electronic_Energy_ev -49952.0218

PM7_Dipole_Debye 5.05501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 450.02

PM7_COSMO_Volue_cubic_ang 583.35

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.7024120735785955

OPENEYE_Name (4~{S})-4-(2,2-dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC(C)(C)C

Canonical_SMILES Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C

InChI 1/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/f/h28H

InChI_3D 1S/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,5,17,16,4,6,23,7,15,24,10,8,9,11,12,14,13,25,26,27,32,28,29,31,30,33/E:(2,3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;;s9;;s19s20s21s24;s5d13;d6;d12s13;s7s22s27;s14s16s23;s15s17s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;-.8722,-3.5079,0;.8981,-10.5129,0;1.8937,-9.5085,0;-.1063,-9.5173,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;.3981,-10.5151,0;1.3981,-10.5107,0;.9003,-11.0129,0;1.8915,-9.0085,0;1.8959,-10.0085,0;2.3937,-9.5063,0;-.1085,-9.0173,0;-.1041,-10.0173,0;-.6063,-9.5195,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.3893,-8.5107,0;.3893,-8.5151,0;3.0346,1.2513,0;

Duplicates CHEMBL5188545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.sdf

Formula	C₂₅H₃₃N₇O
MW	447.58
InChIKey	FBYMUXLPXUHYGV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.5682
PSA	79.18
MR	138.702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.32472
PM7_Total_Energy_ev	-5113.42596
PM7_Electronic_Energy_ev	-49952.0218
PM7_Dipole_Debye	5.05501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	450.02
PM7_COSMO_Volue_cubic_ang	583.35
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.7024120735785955
OPENEYE_Name	(4~{S})-4-(2,2-dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC(C)(C)C
Canonical_SMILES	Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C
InChI	1/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)/f/h28H
InChI_3D	1S/C25H33N7O/c1-18-12-19(22-8-9-26-24(29-22)28-21-13-27-30(5)15-21)6-7-20(18)14-32-11-10-31(16-23(32)33)17-25(2,3)4/h6-9,12-13,15H,10-11,14,16-17H2,1-5H3,(H,26,28,29)
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,5,17,16,4,6,23,7,15,24,10,8,9,11,12,14,13,25,26,27,32,28,29,31,30,33/E:(2,3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;;s9;;s19s20s21s24;s5d13;d6;d12s13;s7s22s27;s14s16s23;s15s17s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;-.8722,-3.5079,0;.8981,-10.5129,0;1.8937,-9.5085,0;-.1063,-9.5173,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;.3981,-10.5151,0;1.3981,-10.5107,0;.9003,-11.0129,0;1.8915,-9.0085,0;1.8959,-10.0085,0;2.3937,-9.5063,0;-.1085,-9.0173,0;-.1041,-10.0173,0;-.6063,-9.5195,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.3893,-8.5107,0;.3893,-8.5151,0;3.0346,1.2513,0;
Duplicates	CHEMBL5188545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188545_p0.sdf