CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189116_p0 (2531156)

Formula C₂₆H₃₅N₇O₂

MW 477.61

InChIKey QKFVZMWVDXKFIX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.0235

PSA 99.41

MR 144.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.06193

PM7_Total_Energy_ev -5558.42602

PM7_Electronic_Energy_ev -55633.86832

PM7_Dipole_Debye 5.41378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 466.49

PM7_COSMO_Volue_cubic_ang 618.18

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 2.6390707219251337

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

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

Canonical_SMILES OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C

InChI 1/C26H35N7O2/c1-19-13-20(23-7-8-27-25(30-23)29-22-14-28-33(16-22)11-12-34)5-6-21(19)15-32-10-9-31(17-24(32)35)18-26(2,3)4/h5-8,13-14,16,34H,9-12,15,17-18H2,1-4H3,(H,27,29,30)/f/h29H

InChI_3D 1S/C26H35N7O2/c1-19-13-20(23-7-8-27-25(30-23)29-22-14-28-33(16-22)11-12-34)5-6-21(19)15-32-10-9-31(17-24(32)35)18-26(2,3)4/h5-8,13-14,16,34H,9-12,15,17-18H2,1-4H3,(H,27,29,30)

AuxInfo 1/1/N:18,19,20,21,1,2,3,5,17,16,23,25,4,6,22,7,15,24,10,8,9,11,12,14,13,26,27,28,33,29,32,31,30,35,34/E:(2,3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;s9;;;s23;s19s20s21s24;s5d13;d6;d12s13;s7s23s28;s14s16s22;s15s17s24;s11s13;d14;s25;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;s23;s23;s24;s24;s25;s25;s33;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.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;.8717,-4.5027,0;4.9528,-1.123,0;.8893,-8.5129,0;5.3568,-2.0377,0;.8937,-9.5129,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;5.7608,-2.9525,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;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;1.3717,-4.5005,0;.3717,-4.5049,0;4.4954,-1.325,0;5.4102,-.921,0;1.3893,-8.5107,0;.3893,-8.5151,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;

Duplicates CHEMBL5189116_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.sdf

Formula	C₂₆H₃₅N₇O₂
MW	477.61
InChIKey	QKFVZMWVDXKFIX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.0235
PSA	99.41
MR	144.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.06193
PM7_Total_Energy_ev	-5558.42602
PM7_Electronic_Energy_ev	-55633.86832
PM7_Dipole_Debye	5.41378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	466.49
PM7_COSMO_Volue_cubic_ang	618.18
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	2.6390707219251337
OPENEYE_Name	(4~{S})-4-(2,2-dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methyl-phenyl]methyl]piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C)CN4C(=O)CN(CC4)CC(C)(C)C
Canonical_SMILES	OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C
InChI	1/C26H35N7O2/c1-19-13-20(23-7-8-27-25(30-23)29-22-14-28-33(16-22)11-12-34)5-6-21(19)15-32-10-9-31(17-24(32)35)18-26(2,3)4/h5-8,13-14,16,34H,9-12,15,17-18H2,1-4H3,(H,27,29,30)/f/h29H
InChI_3D	1S/C26H35N7O2/c1-19-13-20(23-7-8-27-25(30-23)29-22-14-28-33(16-22)11-12-34)5-6-21(19)15-32-10-9-31(17-24(32)35)18-26(2,3)4/h5-8,13-14,16,34H,9-12,15,17-18H2,1-4H3,(H,27,29,30)
AuxInfo	1/1/N:18,19,20,21,1,2,3,5,17,16,23,25,4,6,22,7,15,24,10,8,9,11,12,14,13,26,27,28,33,29,32,31,30,35,34/E:(2,3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;;;s9;;;s23;s19s20s21s24;s5d13;d6;d12s13;s7s23s28;s14s16s22;s15s17s24;s11s13;d14;s25;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;s23;s23;s24;s24;s25;s25;s33;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.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;.8717,-4.5027,0;4.9528,-1.123,0;.8893,-8.5129,0;5.3568,-2.0377,0;.8937,-9.5129,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;5.7608,-2.9525,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;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;1.3717,-4.5005,0;.3717,-4.5049,0;4.4954,-1.325,0;5.4102,-.921,0;1.3893,-8.5107,0;.3893,-8.5151,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;
Duplicates	CHEMBL5189116_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p0.sdf