CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185599_p0 (2527392)

Formula C₂₈H₃₄ClN₉

MW 532.09

InChIKey DLWHRCMCNLYHGV-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.75

logP 6.0709

PSA 87.03

MR 158.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.95896

PM7_Total_Energy_ev -5838.69649

PM7_Electronic_Energy_ev -58616.88382

PM7_Dipole_Debye 2.8331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.535

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 532.94

PM7_COSMO_Volue_cubic_ang 646.24

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 7.535

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -4.032

PM7_Electronigativity_ev 4.032

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 2.320443048815301

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

SMILES c1ccc(c(c1)c2ncn(n2)C(C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N(C5CCN(CC5)C)C)Cl

Canonical_SMILES CN1CCC(CC1)N(c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C(C)C)Cl)C

InChI 1/C28H34ClN9/c1-19(2)38-18-31-26(35-38)23-7-5-6-8-25(23)33-27-24(29)17-30-28(34-27)32-20-9-11-21(12-10-20)37(4)22-13-15-36(3)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H2,30,32,33,34)/f/h32-33H

InChI_3D 1S/C28H34ClN9/c1-19(2)38-18-31-26(35-38)23-7-5-6-8-25(23)33-27-24(29)17-30-28(34-27)32-20-9-11-21(12-10-20)37(4)22-13-15-36(3)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H2,30,32,33,34)

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,19,20,21,22,9,10,28,12,13,23,11,15,14,17,16,18,38,29,30,36,35,31,32,34,37,33/E:(1,2)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5d6;s7d8;d4s11;d9;s15;s11;;;;s19;s20;s19s20;;;;;s24s25;s9d18;d10s17;d16s18;d17;s10s28s32;s21s22s26;s14s16;s12s18;s13s23s27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s35;s36;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;4.9813,1.1232,0;4.1095,-.3768,0;5.8504,.6181,0;4.9786,-.8819,0;0,1.0051,0;-.7067,-3.8455,0;1.7394,-3.0027,0;4.1153,.6232,0;5.8534,-.387,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;8.8781,.7478,0;8.5736,-.9603,0;9.8677,.5714,0;9.5632,-1.1367,0;8.2361,-.0189,0;-.0057,-6.7182,0;-1.833,-5.9051,0;11.1997,-.5473,0;6.7151,-1.8895,0;-.9194,-6.3116,0;.8674,1.5126,0;-.0408,-3.0995,0;1.7348,0,0;.7743,-4.5018,0;-.2079,-4.7128,0;10.2152,-.3718,0;.8674,-1.4976,0;2.6023,1.5026,0;6.718,-.8895,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;4.982,1.6232,0;3.6754,-.6249,0;6.2834,.8682,0;4.9756,-1.3819,0;-.4337,1.2538,0;-1.204,-3.7939,0;8.4451,.9978,0;9.0496,1.2175,0;8.5721,-1.4603,0;8.0808,-1.0452,0;9.8677,1.0714,0;10.3599,.6592,0;9.9947,-1.3892,0;9.3903,-1.6059,0;7.915,.3644,0;-.209,-7.175,0;.1975,-6.2613,0;.4511,-6.9214,0;-1.6297,-5.4483,0;-2.0363,-6.3619,0;-2.2898,-5.7018,0;11.2875,-.0551,0;11.112,-1.0396,0;11.692,-.6351,0;7.2151,-1.8909,0;6.2151,-1.8881,0;6.7137,-2.3895,0;-1.1226,-6.7684,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5185599_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.sdf

Formula	C₂₈H₃₄ClN₉
MW	532.09
InChIKey	DLWHRCMCNLYHGV-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.75
logP	6.0709
PSA	87.03
MR	158.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.95896
PM7_Total_Energy_ev	-5838.69649
PM7_Electronic_Energy_ev	-58616.88382
PM7_Dipole_Debye	2.8331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.535
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	532.94
PM7_COSMO_Volue_cubic_ang	646.24
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	7.535
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-4.032
PM7_Electronigativity_ev	4.032
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	2.320443048815301
OPENEYE_Name	5-chloro-~{N}4-[2-(1-isopropyl-1,2,4-triazol-3-yl)phenyl]-~{N}2-[4-[methyl-(1-methyl-4-piperidyl)amino]phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2ncn(n2)C(C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N(C5CCN(CC5)C)C)Cl
Canonical_SMILES	CN1CCC(CC1)N(c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C(C)C)Cl)C
InChI	1/C28H34ClN9/c1-19(2)38-18-31-26(35-38)23-7-5-6-8-25(23)33-27-24(29)17-30-28(34-27)32-20-9-11-21(12-10-20)37(4)22-13-15-36(3)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H2,30,32,33,34)/f/h32-33H
InChI_3D	1S/C28H34ClN9/c1-19(2)38-18-31-26(35-38)23-7-5-6-8-25(23)33-27-24(29)17-30-28(34-27)32-20-9-11-21(12-10-20)37(4)22-13-15-36(3)16-14-22/h5-12,17-19,22H,13-16H2,1-4H3,(H2,30,32,33,34)
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,19,20,21,22,9,10,28,12,13,23,11,15,14,17,16,18,38,29,30,36,35,31,32,34,37,33/E:(1,2)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5d6;s7d8;d4s11;d9;s15;s11;;;;s19;s20;s19s20;;;;;s24s25;s9d18;d10s17;d16s18;d17;s10s28s32;s21s22s26;s14s16;s12s18;s13s23s27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s35;s36;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;4.9813,1.1232,0;4.1095,-.3768,0;5.8504,.6181,0;4.9786,-.8819,0;0,1.0051,0;-.7067,-3.8455,0;1.7394,-3.0027,0;4.1153,.6232,0;5.8534,-.387,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;8.8781,.7478,0;8.5736,-.9603,0;9.8677,.5714,0;9.5632,-1.1367,0;8.2361,-.0189,0;-.0057,-6.7182,0;-1.833,-5.9051,0;11.1997,-.5473,0;6.7151,-1.8895,0;-.9194,-6.3116,0;.8674,1.5126,0;-.0408,-3.0995,0;1.7348,0,0;.7743,-4.5018,0;-.2079,-4.7128,0;10.2152,-.3718,0;.8674,-1.4976,0;2.6023,1.5026,0;6.718,-.8895,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;4.982,1.6232,0;3.6754,-.6249,0;6.2834,.8682,0;4.9756,-1.3819,0;-.4337,1.2538,0;-1.204,-3.7939,0;8.4451,.9978,0;9.0496,1.2175,0;8.5721,-1.4603,0;8.0808,-1.0452,0;9.8677,1.0714,0;10.3599,.6592,0;9.9947,-1.3892,0;9.3903,-1.6059,0;7.915,.3644,0;-.209,-7.175,0;.1975,-6.2613,0;.4511,-6.9214,0;-1.6297,-5.4483,0;-2.0363,-6.3619,0;-2.2898,-5.7018,0;11.2875,-.0551,0;11.112,-1.0396,0;11.692,-.6351,0;7.2151,-1.8909,0;6.2151,-1.8881,0;6.7137,-2.3895,0;-1.1226,-6.7684,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5185599_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p0.sdf