CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185531_p0 (2527319)

Formula C₂₈H₃₁ClN₈O₂

MW 547.06

InChIKey LZUAJLZYOCSDRM-QCCABEEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 4.9569

PSA 118.28

MR 161.686

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.51407

PM7_Total_Energy_ev -6204.12207

PM7_Electronic_Energy_ev -62840.55371

PM7_Dipole_Debye 4.41645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 505.96

PM7_COSMO_Volue_cubic_ang 640.55

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 3.0300939989199405

OPENEYE_Name 2-[[5-chloro-2-[[3-(4-ethylpiperazine-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCN(CC5)CC)Cl

Canonical_SMILES CCN1CCN(CC1)C(=O)c1c(C)[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl

InChI 1/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/f/h30,33-34H

InChI_3D 1S/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)

AuxInfo 1/1/N:26,25,27,28,1,2,4,5,6,3,23,24,21,22,7,8,16,13,9,10,15,14,12,11,17,20,19,18,39,36,29,31,35,34,30,33,32,38,37/E:(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s26;s8d18;d17s18;s12s16;s19s21s22;s23s24s28;s14s17;s13s18;s20s27;d19;d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s34;s35;s36;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;3.2345,-1.9769,0;2.598,6.2663,0;1.5878,-2.5093,0;2.8769,-3.6702,0;.9152,-3.2562,0;2.2044,-4.4171,0;4.2858,.5024,0;-.1182,-5.7,0;4.33,6.2715,0;.551,-4.9569,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;2.5653,-2.72,0;1.2202,-4.2138,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;4.2126,-2.1848,0;2.601,5.2663,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;1.776,-2.0461,0;1.164,-2.244,0;3.1851,-4.0639,0;3.318,-3.4347,0;.6081,-2.8616,0;.4728,-3.4892,0;2.0188,-4.8814,0;2.6289,-4.6813,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4897,-5.3654,0;.2534,-6.0346,0;-.4527,-6.0716,0;4.0814,5.8377,0;4.5787,6.7052,0;4.7638,6.0228,0;.9226,-5.2915,0;.1795,-4.6223,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;

Duplicates CHEMBL5185531_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.sdf

Formula	C₂₈H₃₁ClN₈O₂
MW	547.06
InChIKey	LZUAJLZYOCSDRM-QCCABEEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	4.9569
PSA	118.28
MR	161.686
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.51407
PM7_Total_Energy_ev	-6204.12207
PM7_Electronic_Energy_ev	-62840.55371
PM7_Dipole_Debye	4.41645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	505.96
PM7_COSMO_Volue_cubic_ang	640.55
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	3.0300939989199405
OPENEYE_Name	2-[[5-chloro-2-[[3-(4-ethylpiperazine-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCN(CC5)CC)Cl
Canonical_SMILES	CCN1CCN(CC1)C(=O)c1c(C)[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI	1/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/f/h30,33-34H
InChI_3D	1S/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)
AuxInfo	1/1/N:26,25,27,28,1,2,4,5,6,3,23,24,21,22,7,8,16,13,9,10,15,14,12,11,17,20,19,18,39,36,29,31,35,34,30,33,32,38,37/E:(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s26;s8d18;d17s18;s12s16;s19s21s22;s23s24s28;s14s17;s13s18;s20s27;d19;d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s34;s35;s36;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;3.2345,-1.9769,0;2.598,6.2663,0;1.5878,-2.5093,0;2.8769,-3.6702,0;.9152,-3.2562,0;2.2044,-4.4171,0;4.2858,.5024,0;-.1182,-5.7,0;4.33,6.2715,0;.551,-4.9569,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;2.5653,-2.72,0;1.2202,-4.2138,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;4.2126,-2.1848,0;2.601,5.2663,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;1.776,-2.0461,0;1.164,-2.244,0;3.1851,-4.0639,0;3.318,-3.4347,0;.6081,-2.8616,0;.4728,-3.4892,0;2.0188,-4.8814,0;2.6289,-4.6813,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4897,-5.3654,0;.2534,-6.0346,0;-.4527,-6.0716,0;4.0814,5.8377,0;4.5787,6.7052,0;4.7638,6.0228,0;.9226,-5.2915,0;.1795,-4.6223,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;
Duplicates	CHEMBL5185531_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p0.sdf