CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191232_p0 (2533528)

Formula C₁₉H₂₃N₅

MW 321.42

InChIKey UDHLLXZVWHZEOH-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

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 2.86

logP 4.7128

PSA 82.75

MR 98.2248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.70502

PM7_Total_Energy_ev -3575.31518

PM7_Electronic_Energy_ev -29903.07411

PM7_Dipole_Debye 2.71835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 339.5

PM7_COSMO_Volue_cubic_ang 403.03

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.1855243543543543

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

SMILES c1ccc(c(c1)c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)C

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccccc1C

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)/f/h21H2

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)/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:47nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8243,-6.9238,0;.0014,-7.1938,0;

Duplicates CHEMBL5191232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.sdf

Formula	C₁₉H₂₃N₅
MW	321.42
InChIKey	UDHLLXZVWHZEOH-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
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	2.86
logP	4.7128
PSA	82.75
MR	98.2248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.70502
PM7_Total_Energy_ev	-3575.31518
PM7_Electronic_Energy_ev	-29903.07411
PM7_Dipole_Debye	2.71835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	339.5
PM7_COSMO_Volue_cubic_ang	403.03
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.1855243543543543
OPENEYE_Name	7-(4-aminocyclohexyl)-5-(o-tolyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(c(c1)c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)C
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccccc1C
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)/f/h21H2
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)/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:47nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8243,-6.9238,0;.0014,-7.1938,0;
Duplicates	CHEMBL5191232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191232_p0.sdf