CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193112_p7 (2535577)

Formula C₂₃H₂₇N₈

MW 415.52

InChIKey SYGGCXHEQLCYDP-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 288.93377

PM7_Total_Energy_ev -4670.28589

PM7_Electronic_Energy_ev -44887.45492

PM7_Dipole_Debye 17.76592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.285

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 392.97

PM7_COSMO_Volue_cubic_ang 508.37

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 10.285

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -6.891

PM7_Electronigativity_ev 6.891

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 6.995562905126694

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

SMILES c1cc(cc2c1[nH]nc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC23H27N8/h26-27,29-30H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.868,1.5137,0;-5.2096,3.0079,0;-4.3398,4.5092,0;0,1.0058,0;-4.3398,2.5041,0;-3.4701,4.0053,0;.868,-.4979,0;2.6938,-.3126,0;-3.4671,-.0047,0;1.736,-.0013,0;-2.596,-.506,0;1.736,1.0058,0;-5.2052,4.008,0;-3.4656,3.0002,0;;-1.732,-.0024,0;-2.6018,1.4989,0;-6.0662,5.5092,0;-6.9358,4.0082,0;-6.9359,6.0131,0;-7.8055,4.512,0;-2.5911,-2.256,0;-8.4028,7.1634,0;-3.4743,1.0002,0;3.2858,.5022,0;-1.7307,.9976,0;2.6938,1.3168,0;-6.0705,4.5093,0;-7.8098,5.5169,0;-.8653,-.5012,0;-2.6003,2.4989,0;.868,2.0137,0;-5.6433,2.7592,0;-4.3398,5.0092,0;-.4337,1.2545,0;-4.342,2.0041,0;-3.0374,4.2559,0;.8677,-.9979,0;2.8483,-.7881,0;-3.8991,-.2566,0;-5.5741,5.4208,0;-5.8941,5.9787,0;-7.2575,3.6253,0;-6.6143,3.6252,0;-6.6132,6.395,0;-7.2552,6.3978,0;-8.2981,4.5977,0;-7.9763,4.0421,0;-3.0911,-2.2574,0;-2.0911,-2.2546,0;-2.5897,-2.756,0;-7.9323,7.3329,0;-8.8732,6.994,0;-8.5722,7.6339,0;2.8483,1.7923,0;-.8646,-1.0012,0;-2.167,2.7482,0;-8.3022,5.4299,0;

Duplicates CHEMBL5193112_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.sdf

Formula	C₂₃H₂₇N₈
MW	415.52
InChIKey	SYGGCXHEQLCYDP-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	288.93377
PM7_Total_Energy_ev	-4670.28589
PM7_Electronic_Energy_ev	-44887.45492
PM7_Dipole_Debye	17.76592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.285
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	392.97
PM7_COSMO_Volue_cubic_ang	508.37
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	10.285
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-6.891
PM7_Electronigativity_ev	6.891
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	6.995562905126694
OPENEYE_Name	~{N}4-(1~{H}-indazol-5-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1[nH]nc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC23H27N8/h26-27,29-30H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.868,1.5137,0;-5.2096,3.0079,0;-4.3398,4.5092,0;0,1.0058,0;-4.3398,2.5041,0;-3.4701,4.0053,0;.868,-.4979,0;2.6938,-.3126,0;-3.4671,-.0047,0;1.736,-.0013,0;-2.596,-.506,0;1.736,1.0058,0;-5.2052,4.008,0;-3.4656,3.0002,0;;-1.732,-.0024,0;-2.6018,1.4989,0;-6.0662,5.5092,0;-6.9358,4.0082,0;-6.9359,6.0131,0;-7.8055,4.512,0;-2.5911,-2.256,0;-8.4028,7.1634,0;-3.4743,1.0002,0;3.2858,.5022,0;-1.7307,.9976,0;2.6938,1.3168,0;-6.0705,4.5093,0;-7.8098,5.5169,0;-.8653,-.5012,0;-2.6003,2.4989,0;.868,2.0137,0;-5.6433,2.7592,0;-4.3398,5.0092,0;-.4337,1.2545,0;-4.342,2.0041,0;-3.0374,4.2559,0;.8677,-.9979,0;2.8483,-.7881,0;-3.8991,-.2566,0;-5.5741,5.4208,0;-5.8941,5.9787,0;-7.2575,3.6253,0;-6.6143,3.6252,0;-6.6132,6.395,0;-7.2552,6.3978,0;-8.2981,4.5977,0;-7.9763,4.0421,0;-3.0911,-2.2574,0;-2.0911,-2.2546,0;-2.5897,-2.756,0;-7.9323,7.3329,0;-8.8732,6.994,0;-8.5722,7.6339,0;2.8483,1.7923,0;-.8646,-1.0012,0;-2.167,2.7482,0;-8.3022,5.4299,0;
Duplicates	CHEMBL5193112_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193112_p7.sdf