CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194873 (2537521)

Formula C₂₄H₂₈N₈O₂

MW 460.54

InChIKey SEYHKKPKXUTKDC-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.1164

PSA 133.61

MR 128.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.74729

PM7_Total_Energy_ev -5404.52772

PM7_Electronic_Energy_ev -53930.36768

PM7_Dipole_Debye 4.30954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 403.46

PM7_COSMO_Volue_cubic_ang 571.58

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.564865838662076

OPENEYE_Name ~{N}-[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-2-[3-[2-(4-~{tert}-butylphenyl)acetyl]-1,2,4-triazol-1-yl]acetamide

SMILES c1cc(ccc1CC(=O)c2ncn(n2)CC(=O)NCCn3ccc4c3ncnc4N)C(C)(C)C

Canonical_SMILES O=C(Cn1cnc(n1)C(=O)Cc1ccc(cc1)C(C)(C)C)NCCn1ccc2c1ncnc2N

InChI 1/C24H28N8O2/c1-24(2,3)17-6-4-16(5-7-17)12-19(33)22-29-15-32(30-22)13-20(34)26-9-11-31-10-8-18-21(25)27-14-28-23(18)31/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,26,34)(H2,25,27,28)/f/h26H,25H2

InChI_3D 1S/C24H28N8O2/c1-24(2,3)17-6-4-16(5-7-17)12-19(33)22-29-15-32(30-22)13-20(34)26-9-11-31-10-8-18-21(25)27-14-28-23(18)31/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,26,34)(H2,25,27,28)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,23,6,22,20,21,7,8,10,11,9,15,16,13,14,12,24,31,32,26,25,27,28,29,30,33,34/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d9;s9;;s14;;;;;s10s15;s16;;s22;s11s17s18s19;d7s12;s7d13;d8s14;d14;s6s12s22;s8s21s28;s13;s16s23;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s31;s31;s32;/rC:6.9162,-8.2806,0;6.2149,-6.6937,0;7.8357,-7.8743,0;7.1344,-6.2874,0;;.592,-.8146,0;-2.6938,-1.3168,0;1.9365,-7.4031,0;-.9578,-.311,0;6.1105,-7.6882,0;7.9494,-6.8757,0;-.9578,-1.3181,0;-1.8258,.1969,0;3.4738,-7.9066,0;4.2812,-8.4966,0;1.9051,-4.6906,0;9.2683,-7.3861,0;8.4599,-5.5568,0;9.7787,-6.0673,0;5.1959,-8.0924,0;2.214,-5.6416,0;.309,-2.5805,0;.6179,-3.5315,0;8.8641,-6.4715,0;-1.8258,-1.8147,0;-2.6938,-.311,0;2.5208,-8.2146,0;3.4778,-6.905,0;0,-1.6294,0;2.523,-6.5927,0;-1.8258,1.1969,0;.9269,-4.4826,0;4.1739,-9.4909,0;2.5742,-3.9475,0;6.8619,-8.7777,0;5.8108,-6.3992,0;8.2385,-8.1705,0;7.1866,-5.7901,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4365,-7.4026,0;8.8109,-7.5882,0;9.7256,-7.184,0;9.4704,-7.8435,0;8.9172,-5.3547,0;8.0025,-5.7589,0;8.2578,-5.0994,0;9.9808,-6.5246,0;9.5766,-5.6099,0;10.2361,-5.8652,0;5.398,-8.5498,0;4.9938,-7.6351,0;1.7385,-5.7961,0;2.6896,-5.4872,0;-.1666,-2.735,0;.7845,-2.426,0;.1424,-3.686,0;1.0935,-3.3771,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.5923,-4.8542,0;

Duplicates CHEMBL5194873

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.sdf

Formula	C₂₄H₂₈N₈O₂
MW	460.54
InChIKey	SEYHKKPKXUTKDC-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.1164
PSA	133.61
MR	128.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.74729
PM7_Total_Energy_ev	-5404.52772
PM7_Electronic_Energy_ev	-53930.36768
PM7_Dipole_Debye	4.30954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	403.46
PM7_COSMO_Volue_cubic_ang	571.58
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.564865838662076
OPENEYE_Name	~{N}-[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-2-[3-[2-(4-~{tert}-butylphenyl)acetyl]-1,2,4-triazol-1-yl]acetamide
SMILES	c1cc(ccc1CC(=O)c2ncn(n2)CC(=O)NCCn3ccc4c3ncnc4N)C(C)(C)C
Canonical_SMILES	O=C(Cn1cnc(n1)C(=O)Cc1ccc(cc1)C(C)(C)C)NCCn1ccc2c1ncnc2N
InChI	1/C24H28N8O2/c1-24(2,3)17-6-4-16(5-7-17)12-19(33)22-29-15-32(30-22)13-20(34)26-9-11-31-10-8-18-21(25)27-14-28-23(18)31/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,26,34)(H2,25,27,28)/f/h26H,25H2
InChI_3D	1S/C24H28N8O2/c1-24(2,3)17-6-4-16(5-7-17)12-19(33)22-29-15-32(30-22)13-20(34)26-9-11-31-10-8-18-21(25)27-14-28-23(18)31/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,26,34)(H2,25,27,28)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,23,6,22,20,21,7,8,10,11,9,15,16,13,14,12,24,31,32,26,25,27,28,29,30,33,34/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d9;s9;;s14;;;;;s10s15;s16;;s22;s11s17s18s19;d7s12;s7d13;d8s14;d14;s6s12s22;s8s21s28;s13;s16s23;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s31;s31;s32;/rC:6.9162,-8.2806,0;6.2149,-6.6937,0;7.8357,-7.8743,0;7.1344,-6.2874,0;;.592,-.8146,0;-2.6938,-1.3168,0;1.9365,-7.4031,0;-.9578,-.311,0;6.1105,-7.6882,0;7.9494,-6.8757,0;-.9578,-1.3181,0;-1.8258,.1969,0;3.4738,-7.9066,0;4.2812,-8.4966,0;1.9051,-4.6906,0;9.2683,-7.3861,0;8.4599,-5.5568,0;9.7787,-6.0673,0;5.1959,-8.0924,0;2.214,-5.6416,0;.309,-2.5805,0;.6179,-3.5315,0;8.8641,-6.4715,0;-1.8258,-1.8147,0;-2.6938,-.311,0;2.5208,-8.2146,0;3.4778,-6.905,0;0,-1.6294,0;2.523,-6.5927,0;-1.8258,1.1969,0;.9269,-4.4826,0;4.1739,-9.4909,0;2.5742,-3.9475,0;6.8619,-8.7777,0;5.8108,-6.3992,0;8.2385,-8.1705,0;7.1866,-5.7901,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4365,-7.4026,0;8.8109,-7.5882,0;9.7256,-7.184,0;9.4704,-7.8435,0;8.9172,-5.3547,0;8.0025,-5.7589,0;8.2578,-5.0994,0;9.9808,-6.5246,0;9.5766,-5.6099,0;10.2361,-5.8652,0;5.398,-8.5498,0;4.9938,-7.6351,0;1.7385,-5.7961,0;2.6896,-5.4872,0;-.1666,-2.735,0;.7845,-2.426,0;.1424,-3.686,0;1.0935,-3.3771,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.5923,-4.8542,0;
Duplicates	CHEMBL5194873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194873.sdf