CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185599_p7 (2527393)

Formula C₂₈H₃₅ClN₉

MW 533.1

InChIKey DLWHRCMCNLYHGV-WVOZANDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.75

logP 6.2851

PSA 88.23

MR 159.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.2558

PM7_Total_Energy_ev -5845.8933

PM7_Electronic_Energy_ev -59147.85604

PM7_Dipole_Debye 31.22785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 533.77

PM7_COSMO_Volue_cubic_ang 650.93

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 5.972

PM7_Global_Hardness_ev 2.986

PM7_Global_Softness_ev 0.33489618218352313

PM7_Chemical_Potential_ev -6.891

PM7_Electronigativity_ev 6.891

PM7_Back_Donation_Energy_ev -0.7465

PM7_Electrophilicity_ev 7.951420127260549

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

SMILES c1ccc(c(c1)c2ncn(n2)C(C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N(C5CC[NH+](CC5)C)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC28H35ClN9/h32-33,36H/q+1

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)/p+1

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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;-.7067,-3.8455,0;1.7394,-3.0027,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;-.0057,-6.7182,0;-1.833,-5.9051,0;6.3474,9.1362,0;1.7493,6.0155,0;-.9194,-6.3116,0;.8674,1.5126,0;-.0408,-3.0995,0;1.7348,0,0;.7743,-4.5018,0;-.2079,-4.7128,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;-1.204,-3.7939,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;-.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;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;2.0005,6.4478,0;1.498,5.5832,0;1.317,6.2667,0;-1.1226,-6.7684,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;

Duplicates CHEMBL5185599_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.sdf

Formula	C₂₈H₃₅ClN₉
MW	533.1
InChIKey	DLWHRCMCNLYHGV-WVOZANDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.75
logP	6.2851
PSA	88.23
MR	159.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.2558
PM7_Total_Energy_ev	-5845.8933
PM7_Electronic_Energy_ev	-59147.85604
PM7_Dipole_Debye	31.22785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	533.77
PM7_COSMO_Volue_cubic_ang	650.93
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	5.972
PM7_Global_Hardness_ev	2.986
PM7_Global_Softness_ev	0.33489618218352313
PM7_Chemical_Potential_ev	-6.891
PM7_Electronigativity_ev	6.891
PM7_Back_Donation_Energy_ev	-0.7465
PM7_Electrophilicity_ev	7.951420127260549
OPENEYE_Name	5-chloro-~{N}4-[2-(1-isopropyl-1,2,4-triazol-3-yl)phenyl]-~{N}2-[4-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2ncn(n2)C(C)C)Nc3c(cnc(n3)Nc4ccc(cc4)N(C5CC[NH+](CC5)C)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC28H35ClN9/h32-33,36H/q+1
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)/p+1
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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;-.7067,-3.8455,0;1.7394,-3.0027,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;-.0057,-6.7182,0;-1.833,-5.9051,0;6.3474,9.1362,0;1.7493,6.0155,0;-.9194,-6.3116,0;.8674,1.5126,0;-.0408,-3.0995,0;1.7348,0,0;.7743,-4.5018,0;-.2079,-4.7128,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;-1.204,-3.7939,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;-.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;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;2.0005,6.4478,0;1.498,5.5832,0;1.317,6.2667,0;-1.1226,-6.7684,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;
Duplicates	CHEMBL5185599_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185599_p7.sdf