CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192037_p0 (2534394)

Formula C₂₆H₂₉ClN₈O

MW 505.02

InChIKey XDMLMBQXLNEPAT-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

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 4.12

logP 5.278

PSA 93.02

MR 146.597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.36013

PM7_Total_Energy_ev -5634.66593

PM7_Electronic_Energy_ev -52930.31831

PM7_Dipole_Debye 7.16237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 505.94

PM7_COSMO_Volue_cubic_ang 591.86

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.47763289595147

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

SMILES c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CCN(CC5)C)Cl

Canonical_SMILES CN1CCC(CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl

InChI 1/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/f/h30-31H

InChI_3D 1S/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)

AuxInfo 1/1/N:24,26,25,1,2,3,4,5,6,7,8,19,20,21,22,9,17,11,13,23,10,14,12,16,15,18,36,27,29,34,33,28,30,32,31,35/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;;s19;s20;s19s20;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s21s22s26;s12s15;s11s18;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;-.8721,-2.2502,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;0,1.0051,0;-.0046,-3.7527,0;3.4668,1.0001,0;.0014,-2.7476,0;5.205,-.0101,0;;.8674,-.4976,0;.86,-4.2553,0;1.9383,-5.4611,0;1.7348,1.0051,0;8.2297,1.1247,0;7.9251,-.5834,0;9.2193,.9482,0;8.9147,-.7598,0;7.5876,.358,0;2.3408,-6.3765,0;3.4402,-4.4997,0;10.5513,-.1705,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;9.5668,.0051,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0696,-.5126,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;-.8735,-1.7502,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;7.7967,1.3747,0;8.4011,1.5944,0;7.9237,-1.0834,0;7.4324,-.6683,0;9.2193,1.4482,0;9.7115,1.036,0;9.3463,-1.0124,0;8.7419,-1.229,0;7.2666,.7413,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;10.6391,.3218,0;10.4635,-.6627,0;11.0435,-.2582,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5192037_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.sdf

Formula	C₂₆H₂₉ClN₈O
MW	505.02
InChIKey	XDMLMBQXLNEPAT-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
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	4.12
logP	5.278
PSA	93.02
MR	146.597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.36013
PM7_Total_Energy_ev	-5634.66593
PM7_Electronic_Energy_ev	-52930.31831
PM7_Dipole_Debye	7.16237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	505.94
PM7_COSMO_Volue_cubic_ang	591.86
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.47763289595147
OPENEYE_Name	5-chloro-~{N}4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-~{N}2-[4-[(1-methyl-4-piperidyl)oxy]phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCC(CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl
InChI	1/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/f/h30-31H
InChI_3D	1S/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)
AuxInfo	1/1/N:24,26,25,1,2,3,4,5,6,7,8,19,20,21,22,9,17,11,13,23,10,14,12,16,15,18,36,27,29,34,33,28,30,32,31,35/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;;s19;s20;s19s20;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s21s22s26;s12s15;s11s18;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-1.7397,-3.7528,0;-1.7426,-2.7528,0;-.8751,-4.2553,0;-.8721,-2.2502,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;0,1.0051,0;-.0046,-3.7527,0;3.4668,1.0001,0;.0014,-2.7476,0;5.205,-.0101,0;;.8674,-.4976,0;.86,-4.2553,0;1.9383,-5.4611,0;1.7348,1.0051,0;8.2297,1.1247,0;7.9251,-.5834,0;9.2193,.9482,0;8.9147,-.7598,0;7.5876,.358,0;2.3408,-6.3765,0;3.4402,-4.4997,0;10.5513,-.1705,0;.8674,1.5126,0;1.7348,0,0;.9605,-5.2517,0;1.7757,-3.8495,0;2.4451,-4.5986,0;9.5668,.0051,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0696,-.5126,0;-.8653,-.5012,0;-2.1727,-4.0028,0;-2.176,-2.5034,0;-.8758,-4.7553,0;-.8735,-1.7502,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;7.7967,1.3747,0;8.4011,1.5944,0;7.9237,-1.0834,0;7.4324,-.6683,0;9.2193,1.4482,0;9.7115,1.036,0;9.3463,-1.0124,0;8.7419,-1.229,0;7.2666,.7413,0;1.8832,-6.5778,0;2.5421,-6.8342,0;2.7985,-6.1752,0;3.4896,-4.9973,0;3.3907,-4.0022,0;3.9377,-4.4503,0;10.6391,.3218,0;10.4635,-.6627,0;11.0435,-.2582,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5192037_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p0.sdf