CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193112_p0 (2535576)

Formula C₂₃H₂₆N₈

MW 414.51

InChIKey SYGGCXHEQLCYDP-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.0492

PSA 85

MR 131.997

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.73173

PM7_Total_Energy_ev -4663.16897

PM7_Electronic_Energy_ev -41712.46326

PM7_Dipole_Debye 2.92761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.586

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 431.05

PM7_COSMO_Volue_cubic_ang 507.6

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 7.586

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -4.054

PM7_Electronigativity_ev 4.054

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 2.3265736126840317

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

SMILES c1cc(cc2c1[nH]nc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)cn[nH]2)C

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

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

AuxInfo 1/1/N:22,23,5,6,4,2,3,1,20,21,18,19,7,9,8,11,10,14,15,13,12,16,17,24,25,30,31,26,27,29,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7s8;d9;s1d10;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;/rC:.868,1.5137,0;.017,-6.0156,0;1.752,-6.0081,0;0,1.0058,0;.0127,-5.0104,0;1.7477,-5.0029,0;.868,-.4979,0;2.6938,-.3126,0;-1.7292,-3.0051,0;1.736,-.0013,0;-1.7306,-2,0;1.736,1.0058,0;.8867,-6.5093,0;.878,-4.499,0;;-.8639,-1.5012,0;.0056,-3.0027,0;.0257,-8.0107,0;1.7605,-8.0032,0;.03,-9.0157,0;1.7648,-9.0083,0;-2.5967,-1.5,0;.9039,-10.5195,0;-.8611,-3.5114,0;3.2858,.5022,0;.0042,-1.9976,0;2.6938,1.3168,0;.891,-7.5093,0;.8996,-9.5195,0;-.8653,-.5012,0;.8737,-3.499,0;.868,2.0137,0;-.4145,-6.2681,0;2.1857,-6.2569,0;-.4337,1.2545,0;-.4221,-4.7635,0;2.1804,-4.7524,0;.8677,-.9979,0;2.8483,-.7881,0;-2.1626,-3.2545,0;-.1465,-7.5412,0;-.4664,-8.0991,0;2.2533,-8.0875,0;1.9286,-7.5323,0;-.4626,-8.9301,0;-.1408,-9.4857,0;1.9396,-9.4767,0;2.2567,-8.9184,0;-2.8467,-1.9331,0;-3.0297,-1.2501,0;-2.3467,-1.067,0;.4039,-10.5217,0;1.4039,-10.5174,0;.906,-11.0195,0;2.8483,1.7923,0;-1.2987,-.2518,0;1.3057,-3.2471,0;

Duplicates CHEMBL5193112_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.sdf

Formula	C₂₃H₂₆N₈
MW	414.51
InChIKey	SYGGCXHEQLCYDP-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.0492
PSA	85
MR	131.997
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.73173
PM7_Total_Energy_ev	-4663.16897
PM7_Electronic_Energy_ev	-41712.46326
PM7_Dipole_Debye	2.92761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.586
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	431.05
PM7_COSMO_Volue_cubic_ang	507.6
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	7.586
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-4.054
PM7_Electronigativity_ev	4.054
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	2.3265736126840317
OPENEYE_Name	~{N}4-(1~{H}-indazol-5-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1[nH]nc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)cn[nH]2)C
InChI	1/C23H26N8/c1-16-14-24-23(28-22(16)26-19-5-8-21-17(13-19)15-25-29-21)27-18-3-6-20(7-4-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/f/h26-27,29H
InChI_3D	1S/C23H26N8/c1-16-14-24-23(28-22(16)26-19-5-8-21-17(13-19)15-25-29-21)27-18-3-6-20(7-4-18)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)
AuxInfo	1/1/N:22,23,5,6,4,2,3,1,20,21,18,19,7,9,8,11,10,14,15,13,12,16,17,24,25,30,31,26,27,29,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7s8;d9;s1d10;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;/rC:.868,1.5137,0;.017,-6.0156,0;1.752,-6.0081,0;0,1.0058,0;.0127,-5.0104,0;1.7477,-5.0029,0;.868,-.4979,0;2.6938,-.3126,0;-1.7292,-3.0051,0;1.736,-.0013,0;-1.7306,-2,0;1.736,1.0058,0;.8867,-6.5093,0;.878,-4.499,0;;-.8639,-1.5012,0;.0056,-3.0027,0;.0257,-8.0107,0;1.7605,-8.0032,0;.03,-9.0157,0;1.7648,-9.0083,0;-2.5967,-1.5,0;.9039,-10.5195,0;-.8611,-3.5114,0;3.2858,.5022,0;.0042,-1.9976,0;2.6938,1.3168,0;.891,-7.5093,0;.8996,-9.5195,0;-.8653,-.5012,0;.8737,-3.499,0;.868,2.0137,0;-.4145,-6.2681,0;2.1857,-6.2569,0;-.4337,1.2545,0;-.4221,-4.7635,0;2.1804,-4.7524,0;.8677,-.9979,0;2.8483,-.7881,0;-2.1626,-3.2545,0;-.1465,-7.5412,0;-.4664,-8.0991,0;2.2533,-8.0875,0;1.9286,-7.5323,0;-.4626,-8.9301,0;-.1408,-9.4857,0;1.9396,-9.4767,0;2.2567,-8.9184,0;-2.8467,-1.9331,0;-3.0297,-1.2501,0;-2.3467,-1.067,0;.4039,-10.5217,0;1.4039,-10.5174,0;.906,-11.0195,0;2.8483,1.7923,0;-1.2987,-.2518,0;1.3057,-3.2471,0;
Duplicates	CHEMBL5193112_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p0.sdf