CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188763_p0 (2530761)

Formula C₂₄H₂₆N₈O

MW 442.52

InChIKey QFOLIEMAGXRGHA-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.5579

PSA 102.07

MR 136.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.77003

PM7_Total_Energy_ev -5081.86309

PM7_Electronic_Energy_ev -47420.35917

PM7_Dipole_Debye 6.31336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 428.8

PM7_COSMO_Volue_cubic_ang 536.48

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.836807161043921

OPENEYE_Name [4-[[4-(1~{H}-indazol-6-ylamino)-5-methyl-pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C

InChI 1/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)/f/h27-28,30H

InChI_3D 1S/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)

AuxInfo 1/1/N:23,24,2,3,1,5,6,4,21,22,19,20,7,9,8,12,11,10,14,15,13,16,18,17,25,26,31,32,27,28,30,29,33/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s2d3;d9;s7d10;s5d6;s4d7;s12;;s11;;;s19;s20;s12;;s9d17;d8;d16s17;s13s26;s18s19s20;s21s22s24;s15s16;s14s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s31;s32;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-5.1879,-3.0246,0;-2.5981,1.5006,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.6983,-3.9084,0;-5.8222,-5.4009,0;-7.557,-5.411,0;-5.8164,-6.406,0;-7.5512,-6.416,0;-2.5997,2.5006,0;-6.675,-7.9185,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.6925,-4.9083,0;-6.6808,-6.9185,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.5672,-3.4134,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.6548,-4.9298,0;-5.3292,-5.4844,0;-8.049,-5.5002,0;-7.7299,-4.9418,0;-5.3247,-6.3154,0;-5.6409,-6.8742,0;-7.7213,-6.8862,0;-8.0439,-6.3311,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-6.175,-7.9156,0;-7.175,-7.9214,0;-6.6721,-8.4185,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5188763_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.sdf

Formula	C₂₄H₂₆N₈O
MW	442.52
InChIKey	QFOLIEMAGXRGHA-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.5579
PSA	102.07
MR	136.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.77003
PM7_Total_Energy_ev	-5081.86309
PM7_Electronic_Energy_ev	-47420.35917
PM7_Dipole_Debye	6.31336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	428.8
PM7_COSMO_Volue_cubic_ang	536.48
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.836807161043921
OPENEYE_Name	[4-[[4-(1~{H}-indazol-6-ylamino)-5-methyl-pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C
InChI	1/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)/f/h27-28,30H
InChI_3D	1S/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)
AuxInfo	1/1/N:23,24,2,3,1,5,6,4,21,22,19,20,7,9,8,12,11,10,14,15,13,16,18,17,25,26,31,32,27,28,30,29,33/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s2d3;d9;s7d10;s5d6;s4d7;s12;;s11;;;s19;s20;s12;;s9d17;d8;d16s17;s13s26;s18s19s20;s21s22s24;s15s16;s14s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s31;s32;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-5.1879,-3.0246,0;-2.5981,1.5006,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.6983,-3.9084,0;-5.8222,-5.4009,0;-7.557,-5.411,0;-5.8164,-6.406,0;-7.5512,-6.416,0;-2.5997,2.5006,0;-6.675,-7.9185,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.6925,-4.9083,0;-6.6808,-6.9185,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.5672,-3.4134,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.6548,-4.9298,0;-5.3292,-5.4844,0;-8.049,-5.5002,0;-7.7299,-4.9418,0;-5.3247,-6.3154,0;-5.6409,-6.8742,0;-7.7213,-6.8862,0;-8.0439,-6.3311,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-6.175,-7.9156,0;-7.175,-7.9214,0;-6.6721,-8.4185,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5188763_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p0.sdf