CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189203_p0 (2531258)

Formula C₂₅H₂₈ClN₉

MW 490.01

InChIKey YSSQGRCQGILIQP-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.1819

PSA 87.03

MR 146.916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.23751

PM7_Total_Energy_ev -5388.6466

PM7_Electronic_Energy_ev -49802.27611

PM7_Dipole_Debye 4.45542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 494.5

PM7_COSMO_Volue_cubic_ang 577.09

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.5890608875129

OPENEYE_Name 5-chloro-~{N}2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-~{N}4-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2ncn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)CN5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C)Cl

InChI 1/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/f/h29-30H

InChI_3D 1S/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)

AuxInfo 1/1/N:24,23,1,2,3,6,4,5,7,8,19,20,21,22,9,25,10,12,13,11,15,14,17,16,18,35,26,27,34,33,28,29,31,30,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;s7d8;d6s11;d9;s15;s11;;;;s19;s20;;;s12;s9d18;d10s17;d16s18;d17;s10s23s29;s19s20s24;s21s22s25;s14s16;s13s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;-.2035,-4.7111,0;1.7394,-3.0027,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;3.4885,8.0231,0;1.7537,8.0281,0;3.4856,7.018,0;1.7508,7.023,0;-1.7054,-3.7497,0;2.6254,9.5232,0;2.6139,5.513,0;.8674,1.5126,0;.7743,-4.5017,0;1.7348,0,0;-.0409,-3.0995,0;-.7103,-3.8486,0;2.6226,8.5232,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;-.4048,-5.1688,0;3.66,8.4927,0;3.9807,7.9353,0;1.261,7.9431,0;1.5849,8.4987,0;3.9781,7.1043,0;3.6571,6.5483,0;1.5766,6.5543,0;1.2588,7.1122,0;-1.6559,-3.2522,0;-1.7548,-4.2473,0;-2.2029,-3.7003,0;2.1254,9.5246,0;3.1254,9.5217,0;2.6269,10.0232,0;3.1139,5.5115,0;2.1139,5.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5189203_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.sdf

Formula	C₂₅H₂₈ClN₉
MW	490.01
InChIKey	YSSQGRCQGILIQP-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.1819
PSA	87.03
MR	146.916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.23751
PM7_Total_Energy_ev	-5388.6466
PM7_Electronic_Energy_ev	-49802.27611
PM7_Dipole_Debye	4.45542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	494.5
PM7_COSMO_Volue_cubic_ang	577.09
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.5890608875129
OPENEYE_Name	5-chloro-~{N}2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-~{N}4-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2ncn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)CN5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C)Cl
InChI	1/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/f/h29-30H
InChI_3D	1S/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)
AuxInfo	1/1/N:24,23,1,2,3,6,4,5,7,8,19,20,21,22,9,25,10,12,13,11,15,14,17,16,18,35,26,27,34,33,28,29,31,30,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;s7d8;d6s11;d9;s15;s11;;;;s19;s20;;;s12;s9d18;d10s17;d16s18;d17;s10s23s29;s19s20s24;s21s22s25;s14s16;s13s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;-.2035,-4.7111,0;1.7394,-3.0027,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;3.4885,8.0231,0;1.7537,8.0281,0;3.4856,7.018,0;1.7508,7.023,0;-1.7054,-3.7497,0;2.6254,9.5232,0;2.6139,5.513,0;.8674,1.5126,0;.7743,-4.5017,0;1.7348,0,0;-.0409,-3.0995,0;-.7103,-3.8486,0;2.6226,8.5232,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;-.4048,-5.1688,0;3.66,8.4927,0;3.9807,7.9353,0;1.261,7.9431,0;1.5849,8.4987,0;3.9781,7.1043,0;3.6571,6.5483,0;1.5766,6.5543,0;1.2588,7.1122,0;-1.6559,-3.2522,0;-1.7548,-4.2473,0;-2.2029,-3.7003,0;2.1254,9.5246,0;3.1254,9.5217,0;2.6269,10.0232,0;3.1139,5.5115,0;2.1139,5.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189203_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p0.sdf