CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188763_p7 (2530762)

Formula C₂₄H₂₇N₈O

MW 443.53

InChIKey QFOLIEMAGXRGHA-JEPGGVDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.7721

PSA 103.27

MR 137.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.45274

PM7_Total_Energy_ev -5089.18263

PM7_Electronic_Energy_ev -48361.48552

PM7_Dipole_Debye 17.42203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.684

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 427.28

PM7_COSMO_Volue_cubic_ang 542.09

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 10.684

PM7_Energy_Gap_ev 6.911

PM7_Global_Hardness_ev 3.4555

PM7_Global_Softness_ev 0.2893937201562726

PM7_Chemical_Potential_ev -7.2285

PM7_Electronigativity_ev 7.2285

PM7_Back_Donation_Energy_ev -0.863875

PM7_Electrophilicity_ev 7.560586347851252

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

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC24H27N8O/h27-28,30-31H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.868,-.4979,0;-5.1922,-2.7746,0;-4.316,-4.2721,0;;-4.3246,-2.2669,0;-3.4484,-3.7644,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-5.1835,-3.7746,0;-2.5981,1.5006,0;1.736,1.0058,0;-3.4483,-2.7593,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0466,-4.2796,0;-6.9186,-2.7846,0;-7.7772,-4.292,0;-7.7919,-2.2871,0;-8.6506,-3.7945,0;-2.5997,2.5006,0;-9.2671,-1.1475,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.9155,-3.7846,0;-8.6622,-2.7896,0;-.8675,1.5033,0;-2.5852,-2.2543,0;-6.0408,-5.2796,0;.8677,-.9979,0;-5.627,-2.5277,0;-4.3138,-4.7721,0;-.4327,-.2506,0;-4.329,-1.767,0;-3.0147,-4.0132,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-6.4258,-2.8695,0;-6.7498,-2.314,0;-8.096,-4.6772,0;-7.4529,-4.6726,0;-7.472,-1.9029,0;-8.114,-1.9047,0;-9.1438,-3.7125,0;-8.8179,-4.2657,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-8.7979,-.9747,0;-9.4399,-.6783,0;-9.7363,-1.3203,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1507,-2.5018,0;-9.1539,-2.8803,0;

Duplicates CHEMBL5188763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.sdf

Formula	C₂₄H₂₇N₈O
MW	443.53
InChIKey	QFOLIEMAGXRGHA-JEPGGVDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.7721
PSA	103.27
MR	137.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.45274
PM7_Total_Energy_ev	-5089.18263
PM7_Electronic_Energy_ev	-48361.48552
PM7_Dipole_Debye	17.42203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.684
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	427.28
PM7_COSMO_Volue_cubic_ang	542.09
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	10.684
PM7_Energy_Gap_ev	6.911
PM7_Global_Hardness_ev	3.4555
PM7_Global_Softness_ev	0.2893937201562726
PM7_Chemical_Potential_ev	-7.2285
PM7_Electronigativity_ev	7.2285
PM7_Back_Donation_Energy_ev	-0.863875
PM7_Electrophilicity_ev	7.560586347851252
OPENEYE_Name	[4-[[4-(1~{H}-indazol-6-ylamino)-5-methyl-pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC24H27N8O/h27-28,30-31H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.868,-.4979,0;-5.1922,-2.7746,0;-4.316,-4.2721,0;;-4.3246,-2.2669,0;-3.4484,-3.7644,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-5.1835,-3.7746,0;-2.5981,1.5006,0;1.736,1.0058,0;-3.4483,-2.7593,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0466,-4.2796,0;-6.9186,-2.7846,0;-7.7772,-4.292,0;-7.7919,-2.2871,0;-8.6506,-3.7945,0;-2.5997,2.5006,0;-9.2671,-1.1475,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.9155,-3.7846,0;-8.6622,-2.7896,0;-.8675,1.5033,0;-2.5852,-2.2543,0;-6.0408,-5.2796,0;.8677,-.9979,0;-5.627,-2.5277,0;-4.3138,-4.7721,0;-.4327,-.2506,0;-4.329,-1.767,0;-3.0147,-4.0132,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-6.4258,-2.8695,0;-6.7498,-2.314,0;-8.096,-4.6772,0;-7.4529,-4.6726,0;-7.472,-1.9029,0;-8.114,-1.9047,0;-9.1438,-3.7125,0;-8.8179,-4.2657,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-8.7979,-.9747,0;-9.4399,-.6783,0;-9.7363,-1.3203,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1507,-2.5018,0;-9.1539,-2.8803,0;
Duplicates	CHEMBL5188763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188763_p7.sdf