CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190005_p7 (2532167)

Formula C₂₅H₃₁N₈O

MW 459.57

InChIKey VKTZTNPHNQXFTQ-MLJUJHFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.6621

PSA 95.43

MR 144.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.82217

PM7_Total_Energy_ev -5265.29943

PM7_Electronic_Energy_ev -53722.79204

PM7_Dipole_Debye 17.75691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -3.394

PM7_COSMO_Area_square_ang 425.51

PM7_COSMO_Volue_cubic_ang 563.05

PM7_Electron_Affinity_ev 3.394

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -6.8615

PM7_Electronigativity_ev 6.8615

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 6.788778983417448

OPENEYE_Name ~{N}2-[4-(4-ethylpiperazin-4-ium-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)N5CC[NH+](CC5)CC)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CC[NH+](CC1)CC

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)/p+1/fC25H31N8O/h28-29,31-32H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-10.5006,-4.044,0;-2.5736,-4.5119,0;-9.5159,-4.2182,0;-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;-10.5877,-4.5363,0;-10.4135,-3.5516,0;-10.993,-3.9569,0;-3.0736,-4.5134,0;-2.0736,-4.5105,0;-2.5721,-5.0119,0;-9.4288,-3.7258,0;-9.603,-4.7105,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.9621,-4.9934,0;

Duplicates CHEMBL5190005_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.sdf

Formula	C₂₅H₃₁N₈O
MW	459.57
InChIKey	VKTZTNPHNQXFTQ-MLJUJHFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.6621
PSA	95.43
MR	144.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.82217
PM7_Total_Energy_ev	-5265.29943
PM7_Electronic_Energy_ev	-53722.79204
PM7_Dipole_Debye	17.75691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-3.394
PM7_COSMO_Area_square_ang	425.51
PM7_COSMO_Volue_cubic_ang	563.05
PM7_Electron_Affinity_ev	3.394
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-6.8615
PM7_Electronigativity_ev	6.8615
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	6.788778983417448
OPENEYE_Name	~{N}2-[4-(4-ethylpiperazin-4-ium-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)N5CC[NH+](CC5)CC)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C)N1CC[NH+](CC1)CC
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)/p+1/fC25H31N8O/h28-29,31-32H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-10.5006,-4.044,0;-2.5736,-4.5119,0;-9.5159,-4.2182,0;-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;-10.5877,-4.5363,0;-10.4135,-3.5516,0;-10.993,-3.9569,0;-3.0736,-4.5134,0;-2.0736,-4.5105,0;-2.5721,-5.0119,0;-9.4288,-3.7258,0;-9.603,-4.7105,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.9621,-4.9934,0;
Duplicates	CHEMBL5190005_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190005_p7.sdf