CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195124_p7 (2537800)

Formula C₁₈H₂₃N₆

MW 323.42

InChIKey NBHQUAWDQMNVTM-XYZSRDFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.1507

PSA 110.39

MR 98.9209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.76341

PM7_Total_Energy_ev -3632.08437

PM7_Electronic_Energy_ev -29925.95664

PM7_Dipole_Debye 22.6434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.263

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 344.44

PM7_COSMO_Volue_cubic_ang 396.1

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.263

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -6.959

PM7_Electronigativity_ev 6.959

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 7.328644219128329

OPENEYE_Name [4-[4-amino-5-(3-aminophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium

SMILES c1cc(cc(c1)N)c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+]

Canonical_SMILES Nc1cccc(c1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]

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)/p+1/fC18H23N6/h19H,21H2/q+1

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)/p+1/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:47nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHH/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;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;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;

Duplicates CHEMBL5195124_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.sdf

Formula	C₁₈H₂₃N₆
MW	323.42
InChIKey	NBHQUAWDQMNVTM-XYZSRDFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.1507
PSA	110.39
MR	98.9209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.76341
PM7_Total_Energy_ev	-3632.08437
PM7_Electronic_Energy_ev	-29925.95664
PM7_Dipole_Debye	22.6434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.263
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	344.44
PM7_COSMO_Volue_cubic_ang	396.1
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.263
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-6.959
PM7_Electronigativity_ev	6.959
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	7.328644219128329
OPENEYE_Name	[4-[4-amino-5-(3-aminophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium
SMILES	c1cc(cc(c1)N)c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+]
Canonical_SMILES	Nc1cccc(c1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]
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)/p+1/fC18H23N6/h19H,21H2/q+1
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)/p+1/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:47nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHH/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;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;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;
Duplicates	CHEMBL5195124_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195124_p7.sdf