CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100943 (990)

Formula C₂₁H₂₉N₅

MW 351.49

InChIKey DTJRTEVICLKDAG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.27

logP 4.8797

PSA 45.46

MR 111.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.68554

PM7_Total_Energy_ev -3901.08464

PM7_Electronic_Energy_ev -34878.79874

PM7_Dipole_Debye 0.85597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.587

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 390.86

PM7_COSMO_Volue_cubic_ang 460.78

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 7.587

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -3.8685

PM7_Electronigativity_ev 3.8685

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.0122754134731746

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

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

Canonical_SMILES CCN(c1nccn2c1c(CC)nc2Nc1c(C)cc(cc1C)C)CC

InChI 1/C21H29N5/c1-7-17-19-20(25(8-2)9-3)22-10-11-26(19)21(23-17)24-18-15(5)12-14(4)13-16(18)6/h10-13H,7-9H2,1-6H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H29N5/c1-7-17-19-20(25(8-2)9-3)22-10-11-26(19)21(23-17)24-18-15(5)12-14(4)13-16(18)6/h10-13H,7-9H2,1-6H3,(H,23,24)

AuxInfo 1/1/N:16,17,18,13,14,15,19,20,21,10,11,1,2,3,4,5,8,6,7,12,9,23,22,25,26,24/E:(2,3)(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8s16;s17;s18;s8d9;s10d12;s7s9s11;s6s9;s12s20s21;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;s25;/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;2.5985,-4.2547,0;-.8656,-4.2527,0;3.0028,-2.2695,0;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;2.3483,-4.6875,0;2.8487,-3.8218,0;3.0314,-4.5049,0;-.6158,-4.6859,0;-1.1154,-3.8196,0;-1.2988,-4.5025,0;3.1573,-2.745,0;2.5272,-2.424,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;

Duplicates CHEMBL100943

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.sdf

Formula	C₂₁H₂₉N₅
MW	351.49
InChIKey	DTJRTEVICLKDAG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.27
logP	4.8797
PSA	45.46
MR	111.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.68554
PM7_Total_Energy_ev	-3901.08464
PM7_Electronic_Energy_ev	-34878.79874
PM7_Dipole_Debye	0.85597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.587
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	390.86
PM7_COSMO_Volue_cubic_ang	460.78
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	7.587
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-3.8685
PM7_Electronigativity_ev	3.8685
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.0122754134731746
OPENEYE_Name	~{N}8,~{N}8,1-triethyl-~{N}3-(2,4,6-trimethylphenyl)imidazo[1,5-a]pyrazine-3,8-diamine
SMILES	c1c(cc(c(c1C)Nc2nc(c3n2ccnc3N(CC)CC)CC)C)C
Canonical_SMILES	CCN(c1nccn2c1c(CC)nc2Nc1c(C)cc(cc1C)C)CC
InChI	1/C21H29N5/c1-7-17-19-20(25(8-2)9-3)22-10-11-26(19)21(23-17)24-18-15(5)12-14(4)13-16(18)6/h10-13H,7-9H2,1-6H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H29N5/c1-7-17-19-20(25(8-2)9-3)22-10-11-26(19)21(23-17)24-18-15(5)12-14(4)13-16(18)6/h10-13H,7-9H2,1-6H3,(H,23,24)
AuxInfo	1/1/N:16,17,18,13,14,15,19,20,21,10,11,1,2,3,4,5,8,6,7,12,9,23,22,25,26,24/E:(2,3)(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8s16;s17;s18;s8d9;s10d12;s7s9s11;s6s9;s12s20s21;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;s25;/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;2.5985,-4.2547,0;-.8656,-4.2527,0;3.0028,-2.2695,0;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;2.3483,-4.6875,0;2.8487,-3.8218,0;3.0314,-4.5049,0;-.6158,-4.6859,0;-1.1154,-3.8196,0;-1.2988,-4.5025,0;3.1573,-2.745,0;2.5272,-2.424,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.6683,1.6336,0;
Duplicates	CHEMBL100943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100943.sdf