CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195124_p0 (2537799)

Formula C₁₈H₂₂N₆

MW 322.41

InChIKey NBHQUAWDQMNVTM-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 4.5678

PSA 108.77

MR 97.6632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.18358

PM7_Total_Energy_ev -3625.15414

PM7_Electronic_Energy_ev -29580.31188

PM7_Dipole_Debye 4.33536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 341.91

PM7_COSMO_Volue_cubic_ang 393.31

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.1764059526713835

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

SMILES c1cc(cc(c1)N)c2cn(c3c2c(ncn3)N)C4CCC(CC4)N

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1cccc(c1)N

InChI 1/C18H22N6/c19-12-4-6-14(7-5-12)24-9-15(11-2-1-3-13(20)8-11)16-17(21)22-10-23-18(16)24/h1-3,8-10,12,14H,4-7,19-20H2,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C18H22N6/c19-12-4-6-14(7-5-12)24-9-15(11-2-1-3-13(20)8-11)16-17(21)22-10-23-18(16)24/h1-3,8-10,12,14H,4-7,19-20H2,(H2,21,22,23)/t12-,14+

AuxInfo 1/1/N:1,2,3,15,16,13,14,4,5,6,8,18,10,17,9,7,12,11,24,22,23,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7s8;d3s4;d7;s7;;;s13;s14;s13s14;s15s16;d6s11;s6d12;s5s11s17;s10;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s23;s24;s24;/rC:.1777,3.3609,0;-.1272,2.4085,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.8387,2.8293,0;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;2.8165,3.0386,0;-1.8258,1.1969,0;.3349,-6.8213,0;-.1579,3.7315,0;-.6161,2.3038,0;1.3131,4.0475,0;1.8578,1.5026,0;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;2.9704,3.5143,0;3.1516,2.6675,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.8243,-6.9238,0;.0014,-7.1938,0;

Duplicates CHEMBL5195124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.sdf

Formula	C₁₈H₂₂N₆
MW	322.41
InChIKey	NBHQUAWDQMNVTM-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	4.5678
PSA	108.77
MR	97.6632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.18358
PM7_Total_Energy_ev	-3625.15414
PM7_Electronic_Energy_ev	-29580.31188
PM7_Dipole_Debye	4.33536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	341.91
PM7_COSMO_Volue_cubic_ang	393.31
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.1764059526713835
OPENEYE_Name	7-(4-aminocyclohexyl)-5-(3-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)N)c2cn(c3c2c(ncn3)N)C4CCC(CC4)N
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1cccc(c1)N
InChI	1/C18H22N6/c19-12-4-6-14(7-5-12)24-9-15(11-2-1-3-13(20)8-11)16-17(21)22-10-23-18(16)24/h1-3,8-10,12,14H,4-7,19-20H2,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C18H22N6/c19-12-4-6-14(7-5-12)24-9-15(11-2-1-3-13(20)8-11)16-17(21)22-10-23-18(16)24/h1-3,8-10,12,14H,4-7,19-20H2,(H2,21,22,23)/t12-,14+
AuxInfo	1/1/N:1,2,3,15,16,13,14,4,5,6,8,18,10,17,9,7,12,11,24,22,23,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7s8;d3s4;d7;s7;;;s13;s14;s13s14;s15s16;d6s11;s6d12;s5s11s17;s10;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s23;s24;s24;/rC:.1777,3.3609,0;-.1272,2.4085,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.8387,2.8293,0;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;2.8165,3.0386,0;-1.8258,1.1969,0;.3349,-6.8213,0;-.1579,3.7315,0;-.6161,2.3038,0;1.3131,4.0475,0;1.8578,1.5026,0;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;2.9704,3.5143,0;3.1516,2.6675,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.8243,-6.9238,0;.0014,-7.1938,0;
Duplicates	CHEMBL5195124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p0.sdf