CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189116_p7 (2531157)

Formula C₂₆H₃₆N₇O₂

MW 478.62

InChIKey QKFVZMWVDXKFIX-CEWKGGINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.2377

PSA 100.61

MR 145.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.39276

PM7_Total_Energy_ev -5565.98263

PM7_Electronic_Energy_ev -58354.82683

PM7_Dipole_Debye 13.83305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.468

PM7_LUMO_Energy_ev -3.703

PM7_COSMO_Area_square_ang 445.5

PM7_COSMO_Volue_cubic_ang 611.08

PM7_Electron_Affinity_ev 3.703

PM7_Ionization_Energy_ev 10.468

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -7.0855

PM7_Electronigativity_ev 7.0855

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 7.421184072431633

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-4-ium-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C)CN4C(=O)C[NH+](CC4)CC(C)(C)C

Canonical_SMILES OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CC[N@@H+](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)/p+1/fC26H36N7O2/h29,31H/q+1

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)/p+1

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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;-.8722,-3.5079,0;2.8311,-10.5488,0;2.9454,-9.1392,0;1.4215,-10.4345,0;.875,-5.2527,0;4.9528,-1.123,0;1.5358,-9.0249,0;5.3568,-2.0377,0;2.1835,-9.7868,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;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;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;2.4501,-10.8726,0;3.2121,-10.225,0;3.1549,-10.9298,0;3.2692,-9.5202,0;2.6216,-8.7582,0;3.3264,-8.8154,0;1.0977,-10.0535,0;1.7453,-10.8154,0;1.0405,-10.7583,0;1.375,-5.2505,0;.375,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;1.9168,-8.7011,0;1.1549,-9.3487,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;.5678,-8.6467,0;

Duplicates CHEMBL5189116_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.sdf

Formula	C₂₆H₃₆N₇O₂
MW	478.62
InChIKey	QKFVZMWVDXKFIX-CEWKGGINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.2377
PSA	100.61
MR	145.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.39276
PM7_Total_Energy_ev	-5565.98263
PM7_Electronic_Energy_ev	-58354.82683
PM7_Dipole_Debye	13.83305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.468
PM7_LUMO_Energy_ev	-3.703
PM7_COSMO_Area_square_ang	445.5
PM7_COSMO_Volue_cubic_ang	611.08
PM7_Electron_Affinity_ev	3.703
PM7_Ionization_Energy_ev	10.468
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-7.0855
PM7_Electronigativity_ev	7.0855
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	7.421184072431633
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-4-ium-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C)CN4C(=O)C[NH+](CC4)CC(C)(C)C
Canonical_SMILES	OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CC[N@@H+](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)/p+1/fC26H36N7O2/h29,31H/q+1
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)/p+1
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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;-.8722,-3.5079,0;2.8311,-10.5488,0;2.9454,-9.1392,0;1.4215,-10.4345,0;.875,-5.2527,0;4.9528,-1.123,0;1.5358,-9.0249,0;5.3568,-2.0377,0;2.1835,-9.7868,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;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;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;2.4501,-10.8726,0;3.2121,-10.225,0;3.1549,-10.9298,0;3.2692,-9.5202,0;2.6216,-8.7582,0;3.3264,-8.8154,0;1.0977,-10.0535,0;1.7453,-10.8154,0;1.0405,-10.7583,0;1.375,-5.2505,0;.375,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;1.9168,-8.7011,0;1.1549,-9.3487,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;.5678,-8.6467,0;
Duplicates	CHEMBL5189116_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189116_p7.sdf