CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188786_p0 (2530781)

Formula C₂₆H₃₆N₆O₃

MW 480.61

InChIKey HGYLDYXQKAISMX-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.8146

PSA 104.89

MR 145.117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.13811

PM7_Total_Energy_ev -5681.89396

PM7_Electronic_Energy_ev -57855.04935

PM7_Dipole_Debye 4.67043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 468.69

PM7_COSMO_Volue_cubic_ang 615.57

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.802890031742156

OPENEYE_Name ~{N}-[2-[4-amino-6-[4-[[(4~{S})-4-isobutyl-2-oxo-piperazin-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-prop-2-enamide

SMILES c1cc(c(cc1c2c(c(ncn2)N)OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC(C)C

Canonical_SMILES C=CC(=O)N(CCOc1c(N)ncnc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)C)C

InChI 1/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)

AuxInfo 1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,23,22,15,4,26,7,5,6,14,11,9,8,10,31,27,28,32,30,29,34,33,35/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s5d8;s8;;;d12;s13;s11;;s16;s7;;;;s6;;;s24;s19s20s23;d4s9;s4d10;s11s16s22;s15s17s23;s10;s14s21s24;d11;d14;s8s25;s1;s2;s3;s4;s12;s12;s13;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;s26;s31;s31;/rC:-.8718,2.5026,0;-1.7371,3.0039,0;-1.7373,.9987,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6069,2.5,0;-2.6114,1.4949,0;;0,1.0051,0;.8674,-.4976,0;-4.3332,4.5027,0;.2246,-5.8747,0;-.6421,-5.3759,0;-.6435,-4.3759,0;-5.2029,5.0065,0;-5.2029,3.0016,0;-6.0725,3.5054,0;-3.4767,.9937,0;-7.3061,6.3783,0;-8.6726,6.0143,0;-2.3755,-4.3783,0;-3.4722,3.0014,0;-6.9421,5.0117,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;-7.8074,5.513,0;.8674,1.5126,0;1.7348,0,0;-4.3375,3.5027,0;-6.0768,4.5104,0;.8674,-1.4976,0;-1.5102,-3.8771,0;-3.4657,5.0001,0;.2219,-3.8747,0;-1.5143,-.8771,0;-.4392,2.7532,0;-1.7371,3.5039,0;-1.7351,.4987,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-4.8802,5.3884,0;-5.5222,5.3913,0;-5.5245,2.6188,0;-4.8813,2.6187,0;-6.5651,3.5911,0;-6.2434,3.0355,0;-3.7273,1.4263,0;-3.2261,.561,0;-3.9094,.743,0;-6.8734,6.1276,0;-7.7387,6.6289,0;-7.0554,6.8109,0;-8.422,6.447,0;-8.9233,5.5817,0;-9.1053,6.265,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-3.7229,2.5687,0;-3.2215,3.434,0;-7.1928,4.5791,0;-6.6914,5.4443,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-8.058,5.0804,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL5188786_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.sdf

Formula	C₂₆H₃₆N₆O₃
MW	480.61
InChIKey	HGYLDYXQKAISMX-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.8146
PSA	104.89
MR	145.117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.13811
PM7_Total_Energy_ev	-5681.89396
PM7_Electronic_Energy_ev	-57855.04935
PM7_Dipole_Debye	4.67043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	468.69
PM7_COSMO_Volue_cubic_ang	615.57
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.802890031742156
OPENEYE_Name	~{N}-[2-[4-amino-6-[4-[[(4~{S})-4-isobutyl-2-oxo-piperazin-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c(cc1c2c(c(ncn2)N)OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1c(N)ncnc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)C)C
InChI	1/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)
AuxInfo	1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,23,22,15,4,26,7,5,6,14,11,9,8,10,31,27,28,32,30,29,34,33,35/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s5d8;s8;;;d12;s13;s11;;s16;s7;;;;s6;;;s24;s19s20s23;d4s9;s4d10;s11s16s22;s15s17s23;s10;s14s21s24;d11;d14;s8s25;s1;s2;s3;s4;s12;s12;s13;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;s26;s31;s31;/rC:-.8718,2.5026,0;-1.7371,3.0039,0;-1.7373,.9987,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6069,2.5,0;-2.6114,1.4949,0;;0,1.0051,0;.8674,-.4976,0;-4.3332,4.5027,0;.2246,-5.8747,0;-.6421,-5.3759,0;-.6435,-4.3759,0;-5.2029,5.0065,0;-5.2029,3.0016,0;-6.0725,3.5054,0;-3.4767,.9937,0;-7.3061,6.3783,0;-8.6726,6.0143,0;-2.3755,-4.3783,0;-3.4722,3.0014,0;-6.9421,5.0117,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;-7.8074,5.513,0;.8674,1.5126,0;1.7348,0,0;-4.3375,3.5027,0;-6.0768,4.5104,0;.8674,-1.4976,0;-1.5102,-3.8771,0;-3.4657,5.0001,0;.2219,-3.8747,0;-1.5143,-.8771,0;-.4392,2.7532,0;-1.7371,3.5039,0;-1.7351,.4987,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-4.8802,5.3884,0;-5.5222,5.3913,0;-5.5245,2.6188,0;-4.8813,2.6187,0;-6.5651,3.5911,0;-6.2434,3.0355,0;-3.7273,1.4263,0;-3.2261,.561,0;-3.9094,.743,0;-6.8734,6.1276,0;-7.7387,6.6289,0;-7.0554,6.8109,0;-8.422,6.447,0;-8.9233,5.5817,0;-9.1053,6.265,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-3.7229,2.5687,0;-3.2215,3.434,0;-7.1928,4.5791,0;-6.6914,5.4443,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-8.058,5.0804,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL5188786_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p0.sdf