CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105053_t0 (5254)

Formula C₂₀H₁₈N₄

MW 314.39

InChIKey ZAKMPELDDUIRHT-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.871

PSA 53.6

MR 97.9244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.80717

PM7_Total_Energy_ev -3442.16336

PM7_Electronic_Energy_ev -26481.23082

PM7_Dipole_Debye 11.23795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 345.55

PM7_COSMO_Volue_cubic_ang 383.6

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.4989400680450142

OPENEYE_Name 6-phenyl-~{N}-[(1~{R})-1-phenylethyl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)c2cc-3c([nH]cnc3n2)NC(c4ccccc4)C

Canonical_SMILES C[C@H](c1ccccc1)Nc1[nH]cnc2c1cc(n2)c1ccccc1

InChI 1/C20H18N4/c1-14(15-8-4-2-5-9-15)23-19-17-12-18(16-10-6-3-7-11-16)24-20(17)22-13-21-19/h2-14H,1H3,(H2,21,22,23,24)/f/h21,23H

InChI_3D 1S/C20H18N4/c1-14(15-8-4-2-5-9-15)23-19-17-12-18(16-10-6-3-7-11-16)24-20(17)22-13-21-19/h2-14H,1H3,(H2,21,22,23,24)/t14-/m1/s1

AuxInfo 1/1/N:19,2,1,5,6,3,4,9,10,7,8,13,14,20,12,11,16,15,17,18,23,21,24,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11d13;s13;d16;s16;;s12s19;d14s18;s15d18;s14s17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s19;s20;s23;s24;/rC:3.6024,-.8144,0;-5.9484,3.5771,0;3.105,-1.682,0;3.1048,.053,0;-5.0838,4.0796,0;-5.9513,2.5771,0;2.0998,-1.682,0;2.0996,.053,0;-4.2133,3.577,0;-5.0808,2.0745,0;1.592,-.8145,0;-4.2074,2.5719,0;;-2.6938,-1.3168,0;.592,-.8146,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.1918,2.5629,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,1.1969,0;4.1024,-.8144,0;-6.3814,3.8271,0;3.3556,-2.1146,0;3.3555,.4857,0;-5.0846,4.5796,0;-6.3847,2.3277,0;1.8511,-2.1158,0;1.8509,.4867,0;-3.781,3.8283,0;-5.0823,1.5745,0;.1545,.4755,0;-3.1265,-1.5674,0;-1.7588,2.3129,0;-2.6248,2.8129,0;-1.9418,2.9959,0;-2.9418,1.2639,0;-3.1275,-.0623,0;-1.3928,1.4469,0;

Duplicates CHEMBL105053_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.sdf

Formula	C₂₀H₁₈N₄
MW	314.39
InChIKey	ZAKMPELDDUIRHT-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.871
PSA	53.6
MR	97.9244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.80717
PM7_Total_Energy_ev	-3442.16336
PM7_Electronic_Energy_ev	-26481.23082
PM7_Dipole_Debye	11.23795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	345.55
PM7_COSMO_Volue_cubic_ang	383.6
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.4989400680450142
OPENEYE_Name	6-phenyl-~{N}-[(1~{R})-1-phenylethyl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)c2cc-3c([nH]cnc3n2)NC(c4ccccc4)C
Canonical_SMILES	C[C@H](c1ccccc1)Nc1[nH]cnc2c1cc(n2)c1ccccc1
InChI	1/C20H18N4/c1-14(15-8-4-2-5-9-15)23-19-17-12-18(16-10-6-3-7-11-16)24-20(17)22-13-21-19/h2-14H,1H3,(H2,21,22,23,24)/f/h21,23H
InChI_3D	1S/C20H18N4/c1-14(15-8-4-2-5-9-15)23-19-17-12-18(16-10-6-3-7-11-16)24-20(17)22-13-21-19/h2-14H,1H3,(H2,21,22,23,24)/t14-/m1/s1
AuxInfo	1/1/N:19,2,1,5,6,3,4,9,10,7,8,13,14,20,12,11,16,15,17,18,23,21,24,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11d13;s13;d16;s16;;s12s19;d14s18;s15d18;s14s17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s19;s20;s23;s24;/rC:3.6024,-.8144,0;-5.9484,3.5771,0;3.105,-1.682,0;3.1048,.053,0;-5.0838,4.0796,0;-5.9513,2.5771,0;2.0998,-1.682,0;2.0996,.053,0;-4.2133,3.577,0;-5.0808,2.0745,0;1.592,-.8145,0;-4.2074,2.5719,0;;-2.6938,-1.3168,0;.592,-.8146,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.1918,2.5629,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,1.1969,0;4.1024,-.8144,0;-6.3814,3.8271,0;3.3556,-2.1146,0;3.3555,.4857,0;-5.0846,4.5796,0;-6.3847,2.3277,0;1.8511,-2.1158,0;1.8509,.4867,0;-3.781,3.8283,0;-5.0823,1.5745,0;.1545,.4755,0;-3.1265,-1.5674,0;-1.7588,2.3129,0;-2.6248,2.8129,0;-1.9418,2.9959,0;-2.9418,1.2639,0;-3.1275,-.0623,0;-1.3928,1.4469,0;
Duplicates	CHEMBL105053_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105053_t0.sdf