CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100168 (182)

Formula C₂₂H₃₁N₅

MW 365.52

InChIKey SLSZUHNBVDPEEH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.77

logP 5.2698

PSA 45.46

MR 115.83

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.22246

PM7_Total_Energy_ev -4051.04984

PM7_Electronic_Energy_ev -37176.89309

PM7_Dipole_Debye 0.89609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.596

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 410.72

PM7_COSMO_Volue_cubic_ang 485.13

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 7.596

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -3.878

PM7_Electronigativity_ev 3.878

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 2.0224427111350187

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

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

Canonical_SMILES CCCc1nc(n2c1c(ncc2)N(CC)CC)Nc1c(C)cc(cc1C)C

InChI 1/C22H31N5/c1-7-10-18-20-21(26(8-2)9-3)23-11-12-27(20)22(24-18)25-19-16(5)13-15(4)14-17(19)6/h11-14H,7-10H2,1-6H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H31N5/c1-7-10-18-20-21(26(8-2)9-3)23-11-12-27(20)22(24-18)25-19-16(5)13-15(4)14-17(19)6/h11-14H,7-10H2,1-6H3,(H,24,25)

AuxInfo 1/1/N:16,17,18,13,14,15,20,21,22,19,10,11,1,2,3,4,5,8,6,7,12,9,24,23,26,27,25/E:(2,3)(5,6)(8,9)(13,14)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8;s16s19;s17;s18;s8d9;s10d12;s7s9s11;s6s9;s12s21s22;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;s26;/rC:6.6066,1.8051,0;6.2459,3.5022,0;6.9129,2.757,0;5.6234,1.5961,0;5.2627,3.2932,0;4.9464,2.3391,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;7.891,2.9649,0;5.3171,.6442,0;4.5958,4.0383,0;4.9049,-1.6515,0;2.5985,-4.2547,0;-.8656,-4.2527,0;3.0028,-2.2695,0;3.9538,-1.9605,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.2346,1.9753,0;.867,-3.2537,0;6.9417,1.434,0;6.4011,3.9775,0;-.4337,.2487,0;.868,1.0079,0;7.995,2.4758,0;7.7871,3.454,0;8.3801,3.0689,0;5.7931,.491,0;4.8411,.7973,0;5.164,.1682,0;4.2232,3.7049,0;4.9683,4.3718,0;4.2623,4.4109,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3804,-1.497,0;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;2.5272,-2.424,0;3.1573,-2.745,0;4.1083,-2.436,0;3.7994,-1.485,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.9001,2.3469,0;

Duplicates CHEMBL100168

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.sdf

Formula	C₂₂H₃₁N₅
MW	365.52
InChIKey	SLSZUHNBVDPEEH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.77
logP	5.2698
PSA	45.46
MR	115.83
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.22246
PM7_Total_Energy_ev	-4051.04984
PM7_Electronic_Energy_ev	-37176.89309
PM7_Dipole_Debye	0.89609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.596
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	410.72
PM7_COSMO_Volue_cubic_ang	485.13
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	7.596
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-3.878
PM7_Electronigativity_ev	3.878
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	2.0224427111350187
OPENEYE_Name	~{N}8,~{N}8-diethyl-1-propyl-~{N}3-(2,4,6-trimethylphenyl)imidazo[1,5-a]pyrazine-3,8-diamine
SMILES	c1c(cc(c(c1C)Nc2nc(c3n2ccnc3N(CC)CC)CCC)C)C
Canonical_SMILES	CCCc1nc(n2c1c(ncc2)N(CC)CC)Nc1c(C)cc(cc1C)C
InChI	1/C22H31N5/c1-7-10-18-20-21(26(8-2)9-3)23-11-12-27(20)22(24-18)25-19-16(5)13-15(4)14-17(19)6/h11-14H,7-10H2,1-6H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H31N5/c1-7-10-18-20-21(26(8-2)9-3)23-11-12-27(20)22(24-18)25-19-16(5)13-15(4)14-17(19)6/h11-14H,7-10H2,1-6H3,(H,24,25)
AuxInfo	1/1/N:16,17,18,13,14,15,20,21,22,19,10,11,1,2,3,4,5,8,6,7,12,9,24,23,26,27,25/E:(2,3)(5,6)(8,9)(13,14)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;s3;s4;s5;;;;s8;s16s19;s17;s18;s8d9;s10d12;s7s9s11;s6s9;s12s21s22;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;s26;/rC:6.6066,1.8051,0;6.2459,3.5022,0;6.9129,2.757,0;5.6234,1.5961,0;5.2627,3.2932,0;4.9464,2.3391,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;7.891,2.9649,0;5.3171,.6442,0;4.5958,4.0383,0;4.9049,-1.6515,0;2.5985,-4.2547,0;-.8656,-4.2527,0;3.0028,-2.2695,0;3.9538,-1.9605,0;1.7328,-3.7542,0;.0007,-3.7532,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.2346,1.9753,0;.867,-3.2537,0;6.9417,1.434,0;6.4011,3.9775,0;-.4337,.2487,0;.868,1.0079,0;7.995,2.4758,0;7.7871,3.454,0;8.3801,3.0689,0;5.7931,.491,0;4.8411,.7973,0;5.164,.1682,0;4.2232,3.7049,0;4.9683,4.3718,0;4.2623,4.4109,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3804,-1.497,0;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;2.5272,-2.424,0;3.1573,-2.745,0;4.1083,-2.436,0;3.7994,-1.485,0;1.4825,-4.1871,0;1.983,-3.3213,0;-.249,-3.3201,0;.2505,-4.1864,0;2.9001,2.3469,0;
Duplicates	CHEMBL100168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100168.sdf