CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101574 (1668)

Formula C₂₃H₃₃N₅

MW 379.55

InChIKey OZLYWCKBSGBPGS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.6599

PSA 45.46

MR 120.637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.08767

PM7_Total_Energy_ev -4201.0025

PM7_Electronic_Energy_ev -39294.08616

PM7_Dipole_Debye 0.88655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.589

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 431.29

PM7_COSMO_Volue_cubic_ang 505.78

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 7.589

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -3.875

PM7_Electronigativity_ev 3.875

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 2.021489633817986

OPENEYE_Name 1-ethyl-~{N}8,~{N}8-dipropyl-~{N}3-(2,4,6-trimethylphenyl)imidazo[1,5-a]pyrazine-3,8-diamine

SMILES c1c(cc(c(c1C)Nc2nc(c3n2ccnc3N(CCC)CCC)CC)C)C

Canonical_SMILES CCCN(c1nccn2c1c(CC)nc2Nc1c(C)cc(cc1C)C)CCC

InChI 1/C23H33N5/c1-7-11-27(12-8-2)22-21-19(9-3)25-23(28(21)13-10-24-22)26-20-17(5)14-16(4)15-18(20)6/h10,13-15H,7-9,11-12H2,1-6H3,(H,25,26)/f/h26H

InChI_3D 1S/C23H33N5/c1-7-11-27(12-8-2)22-21-19(9-3)25-23(28(21)13-10-24-22)26-20-17(5)14-16(4)15-18(20)6/h10,13-15H,7-9,11-12H2,1-6H3,(H,25,26)

AuxInfo 1/1/N:17,18,16,13,14,15,20,21,19,10,22,23,11,1,2,3,4,5,8,6,7,12,9,25,24,27,28,26/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8s16;s17;s18;s20;s21;s8d9;s10d12;s7s9s11;s6s9;s12s22s23;s1;s2;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:6.3748,1.0918,0;6.0141,2.7889,0;6.6811,2.0437,0;5.3916,.8828,0;5.0309,2.5799,0;4.7146,1.6258,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;7.6593,2.2516,0;5.0853,-.0691,0;4.364,3.3251,0;3.9538,-1.9605,0;3.4642,-4.7552,0;-1.7319,-4.7522,0;3.0028,-2.2695,0;2.5985,-4.2547,0;-.8656,-4.2527,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.0028,1.262,0;.867,-3.2537,0;6.7099,.7207,0;6.1694,3.2642,0;-.4337,.2487,0;.868,1.0079,0;7.7632,1.7626,0;7.5553,2.7407,0;8.1483,2.3556,0;5.5613,-.2223,0;4.6093,.084,0;4.9322,-.5451,0;3.9914,2.9916,0;4.7366,3.6585,0;4.0305,3.6976,0;4.1083,-2.436,0;3.7994,-1.485,0;4.4294,-1.806,0;3.214,-5.188,0;3.7145,-4.3223,0;3.8971,-5.0054,0;-1.4822,-5.1854,0;-1.9817,-4.3191,0;-2.1651,-5.002,0;3.1573,-2.745,0;2.5272,-2.424,0;2.3483,-4.6875,0;2.8487,-3.8218,0;-1.1154,-3.8196,0;-.6158,-4.6859,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;

Duplicates CHEMBL101574

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.sdf

Formula	C₂₃H₃₃N₅
MW	379.55
InChIKey	OZLYWCKBSGBPGS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.6599
PSA	45.46
MR	120.637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.08767
PM7_Total_Energy_ev	-4201.0025
PM7_Electronic_Energy_ev	-39294.08616
PM7_Dipole_Debye	0.88655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.589
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	431.29
PM7_COSMO_Volue_cubic_ang	505.78
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	7.589
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-3.875
PM7_Electronigativity_ev	3.875
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	2.021489633817986
OPENEYE_Name	1-ethyl-~{N}8,~{N}8-dipropyl-~{N}3-(2,4,6-trimethylphenyl)imidazo[1,5-a]pyrazine-3,8-diamine
SMILES	c1c(cc(c(c1C)Nc2nc(c3n2ccnc3N(CCC)CCC)CC)C)C
Canonical_SMILES	CCCN(c1nccn2c1c(CC)nc2Nc1c(C)cc(cc1C)C)CCC
InChI	1/C23H33N5/c1-7-11-27(12-8-2)22-21-19(9-3)25-23(28(21)13-10-24-22)26-20-17(5)14-16(4)15-18(20)6/h10,13-15H,7-9,11-12H2,1-6H3,(H,25,26)/f/h26H
InChI_3D	1S/C23H33N5/c1-7-11-27(12-8-2)22-21-19(9-3)25-23(28(21)13-10-24-22)26-20-17(5)14-16(4)15-18(20)6/h10,13-15H,7-9,11-12H2,1-6H3,(H,25,26)
AuxInfo	1/1/N:17,18,16,13,14,15,20,21,19,10,22,23,11,1,2,3,4,5,8,6,7,12,9,25,24,27,28,26/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8s16;s17;s18;s20;s21;s8d9;s10d12;s7s9s11;s6s9;s12s22s23;s1;s2;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:6.3748,1.0918,0;6.0141,2.7889,0;6.6811,2.0437,0;5.3916,.8828,0;5.0309,2.5799,0;4.7146,1.6258,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;7.6593,2.2516,0;5.0853,-.0691,0;4.364,3.3251,0;3.9538,-1.9605,0;3.4642,-4.7552,0;-1.7319,-4.7522,0;3.0028,-2.2695,0;2.5985,-4.2547,0;-.8656,-4.2527,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.0028,1.262,0;.867,-3.2537,0;6.7099,.7207,0;6.1694,3.2642,0;-.4337,.2487,0;.868,1.0079,0;7.7632,1.7626,0;7.5553,2.7407,0;8.1483,2.3556,0;5.5613,-.2223,0;4.6093,.084,0;4.9322,-.5451,0;3.9914,2.9916,0;4.7366,3.6585,0;4.0305,3.6976,0;4.1083,-2.436,0;3.7994,-1.485,0;4.4294,-1.806,0;3.214,-5.188,0;3.7145,-4.3223,0;3.8971,-5.0054,0;-1.4822,-5.1854,0;-1.9817,-4.3191,0;-2.1651,-5.002,0;3.1573,-2.745,0;2.5272,-2.424,0;2.3483,-4.6875,0;2.8487,-3.8218,0;-1.1154,-3.8196,0;-.6158,-4.6859,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;
Duplicates	CHEMBL101574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101574.sdf