CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191523_p0 (2533859)

Formula C₂₁H₂₇N₅

MW 349.48

InChIKey AOJSHPOQHDJPHP-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.5278

PSA 82.75

MR 107.839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.03699

PM7_Total_Energy_ev -3875.23705

PM7_Electronic_Energy_ev -33385.39377

PM7_Dipole_Debye 3.81383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 382.55

PM7_COSMO_Volue_cubic_ang 442.29

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.1882400400825945

OPENEYE_Name 7-(4-aminocyclohexyl)-5-(4-isopropylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)C(C)C

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)C(C)C

InChI 1/C21H27N5/c1-13(2)14-3-5-15(6-4-14)18-11-26(17-9-7-16(22)8-10-17)21-19(18)20(23)24-12-25-21/h3-6,11-13,16-17H,7-10,22H2,1-2H3,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C21H27N5/c1-13(2)14-3-5-15(6-4-14)18-11-26(17-9-7-16(22)8-10-17)21-19(18)20(23)24-12-25-21/h3-6,11-13,16-17H,7-10,22H2,1-2H3,(H2,23,24,25)/t16-,17+

AuxInfo 1/1/N:19,20,3,4,1,2,15,16,13,14,5,6,21,10,8,18,17,9,7,12,11,26,25,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;s13;s14;s13s14;s15s16;;;s10s19s20;d6s11;s6d12;s5s11s17;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s25;s25;s26;s26;/rC:-.3622,1.6923,0;1.2878,1.1561,0;-.0516,2.6483,0;1.5985,2.1121,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9304,2.863,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;.2884,4.1231,0;2.1905,3.505,0;1.2394,3.8141,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;-.8512,1.5876,0;1.6218,.784,0;-.3872,3.0189,0;2.0879,2.2146,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.1338,3.6476,0;.4429,4.5986,0;-.1872,4.2776,0;2.345,3.9805,0;2.0359,3.0295,0;2.666,3.3505,0;1.3939,4.2896,0;-2.2588,2.1969,0;-1.3928,2.1969,0;.8243,-6.9238,0;.0014,-7.1938,0;

Duplicates CHEMBL5191523_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.sdf

Formula	C₂₁H₂₇N₅
MW	349.48
InChIKey	AOJSHPOQHDJPHP-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.5278
PSA	82.75
MR	107.839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.03699
PM7_Total_Energy_ev	-3875.23705
PM7_Electronic_Energy_ev	-33385.39377
PM7_Dipole_Debye	3.81383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	382.55
PM7_COSMO_Volue_cubic_ang	442.29
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.1882400400825945
OPENEYE_Name	7-(4-aminocyclohexyl)-5-(4-isopropylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)C(C)C
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)C(C)C
InChI	1/C21H27N5/c1-13(2)14-3-5-15(6-4-14)18-11-26(17-9-7-16(22)8-10-17)21-19(18)20(23)24-12-25-21/h3-6,11-13,16-17H,7-10,22H2,1-2H3,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C21H27N5/c1-13(2)14-3-5-15(6-4-14)18-11-26(17-9-7-16(22)8-10-17)21-19(18)20(23)24-12-25-21/h3-6,11-13,16-17H,7-10,22H2,1-2H3,(H2,23,24,25)/t16-,17+
AuxInfo	1/1/N:19,20,3,4,1,2,15,16,13,14,5,6,21,10,8,18,17,9,7,12,11,26,25,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;s13;s14;s13s14;s15s16;;;s10s19s20;d6s11;s6d12;s5s11s17;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s25;s25;s26;s26;/rC:-.3622,1.6923,0;1.2878,1.1561,0;-.0516,2.6483,0;1.5985,2.1121,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9304,2.863,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;.2884,4.1231,0;2.1905,3.505,0;1.2394,3.8141,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;-.8512,1.5876,0;1.6218,.784,0;-.3872,3.0189,0;2.0879,2.2146,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.1338,3.6476,0;.4429,4.5986,0;-.1872,4.2776,0;2.345,3.9805,0;2.0359,3.0295,0;2.666,3.3505,0;1.3939,4.2896,0;-2.2588,2.1969,0;-1.3928,2.1969,0;.8243,-6.9238,0;.0014,-7.1938,0;
Duplicates	CHEMBL5191523_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191523_p0.sdf