CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198489_p7 (2541413)

Formula C₂₃H₂₇N₈

MW 415.52

InChIKey RMVLPZUMRAFGEN-WJUYCMFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.2634

PSA 86.2

MR 132.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.78572

PM7_Total_Energy_ev -4670.3689

PM7_Electronic_Energy_ev -45095.32793

PM7_Dipole_Debye 16.76318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -3.452

PM7_COSMO_Area_square_ang 392.42

PM7_COSMO_Volue_cubic_ang 505.79

PM7_Electron_Affinity_ev 3.452

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -6.9025

PM7_Electronigativity_ev 6.9025

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 6.9040003260397045

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

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

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C

InChI 1/C23H26N8/c1-16-14-24-23(28-22(16)26-19-4-3-17-15-25-29-21(17)13-19)27-18-5-7-20(8-6-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1/fC23H27N8/h26-27,29-30H/q+1

InChI_3D 1S/C23H26N8/c1-16-14-24-23(28-22(16)26-19-4-3-17-15-25-29-21(17)13-19)27-18-5-7-20(8-6-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1

AuxInfo 1/1/N:22,23,1,4,5,6,2,3,20,21,18,19,7,9,8,11,10,14,15,13,12,16,17,24,25,30,31,26,27,29,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;d9;s7d10;s2d3;s5d6;s4d7;s11;;;;s18;s19;s11;;s9d17;d8;d16s17;s12s25;s13s18s19;s20s21s23;s15s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s30;s31;s29;/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;-2.5981,1.5006,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0424,-4.5296,0;-6.9185,-3.0322,0;-6.9099,-5.0371,0;-7.786,-3.5398,0;-2.5997,2.5006,0;-8.3718,-6.1938,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-7.786,-4.5448,0;-.8675,1.5033,0;-2.5895,-1.5043,0;.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;-5.5507,-4.439,0;-5.8682,-4.9982,0;-7.2418,-2.6508,0;-6.5986,-2.6479,0;-6.5856,-5.4177,0;-7.2276,-5.4233,0;-8.2782,-3.6276,0;-7.9588,-3.0706,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-7.9006,-6.3612,0;-8.843,-6.0264,0;-8.5392,-6.665,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-8.2787,-4.4599,0;

Duplicates CHEMBL5198489_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.sdf

Formula	C₂₃H₂₇N₈
MW	415.52
InChIKey	RMVLPZUMRAFGEN-WJUYCMFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.2634
PSA	86.2
MR	132.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.78572
PM7_Total_Energy_ev	-4670.3689
PM7_Electronic_Energy_ev	-45095.32793
PM7_Dipole_Debye	16.76318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-3.452
PM7_COSMO_Area_square_ang	392.42
PM7_COSMO_Volue_cubic_ang	505.79
PM7_Electron_Affinity_ev	3.452
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-6.9025
PM7_Electronigativity_ev	6.9025
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	6.9040003260397045
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)C
InChI	1/C23H26N8/c1-16-14-24-23(28-22(16)26-19-4-3-17-15-25-29-21(17)13-19)27-18-5-7-20(8-6-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1/fC23H27N8/h26-27,29-30H/q+1
InChI_3D	1S/C23H26N8/c1-16-14-24-23(28-22(16)26-19-4-3-17-15-25-29-21(17)13-19)27-18-5-7-20(8-6-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1
AuxInfo	1/1/N:22,23,1,4,5,6,2,3,20,21,18,19,7,9,8,11,10,14,15,13,12,16,17,24,25,30,31,26,27,29,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;d9;s7d10;s2d3;s5d6;s4d7;s11;;;;s18;s19;s11;;s9d17;d8;d16s17;s12s25;s13s18s19;s20s21s23;s15s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s30;s31;s29;/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;-2.5981,1.5006,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0424,-4.5296,0;-6.9185,-3.0322,0;-6.9099,-5.0371,0;-7.786,-3.5398,0;-2.5997,2.5006,0;-8.3718,-6.1938,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-7.786,-4.5448,0;-.8675,1.5033,0;-2.5895,-1.5043,0;.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;-5.5507,-4.439,0;-5.8682,-4.9982,0;-7.2418,-2.6508,0;-6.5986,-2.6479,0;-6.5856,-5.4177,0;-7.2276,-5.4233,0;-8.2782,-3.6276,0;-7.9588,-3.0706,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;-7.9006,-6.3612,0;-8.843,-6.0264,0;-8.5392,-6.665,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-8.2787,-4.4599,0;
Duplicates	CHEMBL5198489_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198489_p7.sdf