CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190005_p0 (2532166)

Formula C₂₅H₃₀N₈O

MW 458.57

InChIKey VKTZTNPHNQXFTQ-HUHUVBGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.4479

PSA 94.23

MR 143.296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.15628

PM7_Total_Energy_ev -5258.06401

PM7_Electronic_Energy_ev -49571.89108

PM7_Dipole_Debye 2.17981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.597

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 475.62

PM7_COSMO_Volue_cubic_ang 559.44

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 7.597

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 2.2677246640537514

OPENEYE_Name ~{N}2-[4-(4-ethylpiperazin-1-yl)-2-methoxy-phenyl]-~{N}4-(1~{H}-indazol-6-yl)-5-methyl-pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)CC)C

Canonical_SMILES CCN1CCN(CC1)c1ccc(c(c1)OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C

InChI 1/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)/f/h28-29,31H

InChI_3D 1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)

AuxInfo 1/1/N:23,22,24,25,1,3,2,4,20,21,18,19,5,6,8,7,10,9,13,12,14,11,15,16,17,26,27,32,33,28,29,31,30,34/E:(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;d8;s5d9;s2d6;s3d5;s4;s6d14;s10;;;;s18;s19;s10;;;s23;s8d17;d7;d16s17;s11s27;s12s18s19;s20s21s25;s13s16;s14s17;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s32;s33;/rC:.868,-.4979,0;-5.1878,-2.0142,0;;-4.3246,-1.5092,0;.868,1.5137,0;-4.3159,-3.5143,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1878,-3.0142,0;0,1.0058,0;-3.4527,-2.0093,0;-3.4439,-3.0144,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.049,-4.5154,0;-6.9185,-3.0142,0;-6.9187,-5.0192,0;-7.7882,-3.518,0;-2.5997,2.5006,0;-9.5233,-5.5254,0;-2.5736,-4.5119,0;-8.658,-5.0242,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0531,-3.5154,0;-7.7926,-4.5229,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-2.5764,-3.5119,0;.8677,-.9979,0;-5.6215,-1.7654,0;-.4327,-.2506,0;-4.3268,-1.0092,0;.868,2.0137,0;-4.3159,-4.0143,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5569,-4.427,0;-5.8769,-4.9848,0;-7.2401,-2.6314,0;-6.5969,-2.6314,0;-6.5961,-5.4011,0;-7.2381,-5.4039,0;-8.2808,-3.6036,0;-7.959,-3.0481,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-9.2727,-5.958,0;-9.7739,-5.0927,0;-9.9559,-5.776,0;-3.0736,-4.5134,0;-2.0736,-4.5105,0;-2.5721,-5.0119,0;-8.9086,-4.5915,0;-8.4073,-5.4568,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5190005_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.sdf

Formula	C₂₅H₃₀N₈O
MW	458.57
InChIKey	VKTZTNPHNQXFTQ-HUHUVBGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.4479
PSA	94.23
MR	143.296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.15628
PM7_Total_Energy_ev	-5258.06401
PM7_Electronic_Energy_ev	-49571.89108
PM7_Dipole_Debye	2.17981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.597
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	475.62
PM7_COSMO_Volue_cubic_ang	559.44
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	7.597
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	2.2677246640537514
OPENEYE_Name	~{N}2-[4-(4-ethylpiperazin-1-yl)-2-methoxy-phenyl]-~{N}4-(1~{H}-indazol-6-yl)-5-methyl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)CC)C
Canonical_SMILES	CCN1CCN(CC1)c1ccc(c(c1)OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C
InChI	1/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)/f/h28-29,31H
InChI_3D	1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)20-7-8-21(23(14-20)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-22(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
AuxInfo	1/1/N:23,22,24,25,1,3,2,4,20,21,18,19,5,6,8,7,10,9,13,12,14,11,15,16,17,26,27,32,33,28,29,31,30,34/E:(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;d8;s5d9;s2d6;s3d5;s4;s6d14;s10;;;;s18;s19;s10;;;s23;s8d17;d7;d16s17;s11s27;s12s18s19;s20s21s25;s13s16;s14s17;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s32;s33;/rC:.868,-.4979,0;-5.1878,-2.0142,0;;-4.3246,-1.5092,0;.868,1.5137,0;-4.3159,-3.5143,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1878,-3.0142,0;0,1.0058,0;-3.4527,-2.0093,0;-3.4439,-3.0144,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.049,-4.5154,0;-6.9185,-3.0142,0;-6.9187,-5.0192,0;-7.7882,-3.518,0;-2.5997,2.5006,0;-9.5233,-5.5254,0;-2.5736,-4.5119,0;-8.658,-5.0242,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0531,-3.5154,0;-7.7926,-4.5229,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-2.5764,-3.5119,0;.8677,-.9979,0;-5.6215,-1.7654,0;-.4327,-.2506,0;-4.3268,-1.0092,0;.868,2.0137,0;-4.3159,-4.0143,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5569,-4.427,0;-5.8769,-4.9848,0;-7.2401,-2.6314,0;-6.5969,-2.6314,0;-6.5961,-5.4011,0;-7.2381,-5.4039,0;-8.2808,-3.6036,0;-7.959,-3.0481,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-9.2727,-5.958,0;-9.7739,-5.0927,0;-9.9559,-5.776,0;-3.0736,-4.5134,0;-2.0736,-4.5105,0;-2.5721,-5.0119,0;-8.9086,-4.5915,0;-8.4073,-5.4568,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5190005_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p0.sdf