CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191232_p7 (2533529)

Formula C₁₉H₂₄N₅

MW 322.43

InChIKey UDHLLXZVWHZEOH-UZCPJYJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.2957

PSA 84.37

MR 99.4825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.11125

PM7_Total_Energy_ev -3582.2447

PM7_Electronic_Energy_ev -30262.35188

PM7_Dipole_Debye 23.13453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 342.39

PM7_COSMO_Volue_cubic_ang 405.6

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -7.156

PM7_Electronigativity_ev 7.156

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 7.34907233065442

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

SMILES c1ccc(c(c1)c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])C

Canonical_SMILES Cc1ccccc1c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]

InChI 1/C19H23N5/c1-12-4-2-3-5-15(12)16-10-24(14-8-6-13(20)7-9-14)19-17(16)18(21)22-11-23-19/h2-5,10-11,13-14H,6-9,20H2,1H3,(H2,21,22,23)/p+1/fC19H24N5/h20H,21H2/q+1

InChI_3D 1S/C19H23N5/c1-12-4-2-3-5-15(12)16-10-24(14-8-6-13(20)7-9-14)19-17(16)18(21)22-11-23-19/h2-5,10-11,13-14H,6-9,20H2,1H3,(H2,21,22,23)/p+1/t13-,14+

AuxInfo 1/1/N:19,2,1,4,3,15,16,13,14,5,6,10,18,17,8,9,7,12,11,24,23,21,20,22/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7s8;d4s8;d7;s7;;;s13;s14;s13s14;s15s16;s10;d6s11;s6d12;s5s11s17;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;/rC:.1751,3.3605,0;1.152,3.5741,0;-.1339,2.4094,0;1.8268,2.829,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.5246,1.8704,0;-.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;2.1959,1.1292,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;-.1606,3.7311,0;1.3044,4.0503,0;-.6229,2.3047,0;2.3153,2.9359,0;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;2.5665,1.4648,0;1.8253,.7935,0;2.5316,.7586,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;

Duplicates CHEMBL5191232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.sdf

Formula	C₁₉H₂₄N₅
MW	322.43
InChIKey	UDHLLXZVWHZEOH-UZCPJYJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.2957
PSA	84.37
MR	99.4825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.11125
PM7_Total_Energy_ev	-3582.2447
PM7_Electronic_Energy_ev	-30262.35188
PM7_Dipole_Debye	23.13453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	342.39
PM7_COSMO_Volue_cubic_ang	405.6
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-7.156
PM7_Electronigativity_ev	7.156
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	7.34907233065442
OPENEYE_Name	[4-[4-amino-5-(o-tolyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium
SMILES	c1ccc(c(c1)c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])C
Canonical_SMILES	Cc1ccccc1c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]
InChI	1/C19H23N5/c1-12-4-2-3-5-15(12)16-10-24(14-8-6-13(20)7-9-14)19-17(16)18(21)22-11-23-19/h2-5,10-11,13-14H,6-9,20H2,1H3,(H2,21,22,23)/p+1/fC19H24N5/h20H,21H2/q+1
InChI_3D	1S/C19H23N5/c1-12-4-2-3-5-15(12)16-10-24(14-8-6-13(20)7-9-14)19-17(16)18(21)22-11-23-19/h2-5,10-11,13-14H,6-9,20H2,1H3,(H2,21,22,23)/p+1/t13-,14+
AuxInfo	1/1/N:19,2,1,4,3,15,16,13,14,5,6,10,18,17,8,9,7,12,11,24,23,21,20,22/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7s8;d4s8;d7;s7;;;s13;s14;s13s14;s15s16;s10;d6s11;s6d12;s5s11s17;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;/rC:.1751,3.3605,0;1.152,3.5741,0;-.1339,2.4094,0;1.8268,2.829,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.5246,1.8704,0;-.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;2.1959,1.1292,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;-.1606,3.7311,0;1.3044,4.0503,0;-.6229,2.3047,0;2.3153,2.9359,0;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;2.5665,1.4648,0;1.8253,.7935,0;2.5316,.7586,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;
Duplicates	CHEMBL5191232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p7.sdf