CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103186_m2_t0 (3294)

Formula C₁₉H₂₀N₉

MW 374.43

InChIKey ADQGTRKXDRRMKR-INXCLHABNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.5651

PSA 124.44

MR 111.13

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.15785

PM7_Total_Energy_ev -4270.98912

PM7_Electronic_Energy_ev -32938.58718

PM7_Dipole_Debye 19.6948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev -4.378

PM7_COSMO_Area_square_ang 405.61

PM7_COSMO_Volue_cubic_ang 436.49

PM7_Electron_Affinity_ev 4.378

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 6.632

PM7_Global_Hardness_ev 3.316

PM7_Global_Softness_ev 0.30156815440289503

PM7_Chemical_Potential_ev -7.694

PM7_Electronigativity_ev 7.694

PM7_Back_Donation_Energy_ev -0.829

PM7_Electrophilicity_ev 8.92606091676719

OPENEYE_Name ~{N}2-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-1,3,5-triazine-2,4,6-triamine

SMILES c1cc(ccc1c2cn3c([n+]2C)ccc(c3)C)C=NNc4nc(nc(n4)N)N

Canonical_SMILES Cc1ccc2n(c1)cc(n2C)c1ccc(cc1)/C=N/Nc1nc(N)nc(n1)N

InChI 1/C19H20N9/c1-12-3-8-16-27(2)15(11-28(16)10-12)14-6-4-13(5-7-14)9-22-26-19-24-17(20)23-18(21)25-19/h3-11H,1-2H3,(H5,20,21,23,24,25,26)/q+1/f/h26H,20-21H2

InChI_3D 1S/C19H20N9/c1-12-3-8-16-27(2)15(11-28(16)10-12)14-6-4-13(5-7-14)9-22-26-19-24-17(20)23-18(21)25-19/h3-11H,1-2H3,(H5,20,21,23,24,25,26)/b22-9+

AuxInfo 1/1/N:18,19,14,3,4,1,2,13,17,15,5,16,7,6,8,9,10,11,12,26,27,23,20,21,22,28,25,24/E:(4,5)(6,7)(17,18)(20,21)(24,25)/F:m/E:m/CRV:27+1/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;;;s9;d13;;s14d15;s7;s16;;d10s11;s10d12;d11s12;w17;s5s9s15;s8d9s19;s10;s11;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s26;s26;s27;s27;s28;/rC:4.7833,-1.371,0;4.7832,.364,0;5.7885,-1.371,0;5.7884,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;10.7963,-3.1071,0;9.2912,-3.9704,0;9.2963,-2.2353,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;7.2962,-.5034,0;-1.5143,-1.8829,0;3.0029,1.262,0;10.2912,-3.9762,0;10.3014,-2.2323,0;8.7912,-3.1044,0;7.7962,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;11.7963,-3.113,0;8.7887,-4.835,0;8.7962,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.5462,-.0703,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;12.0438,-3.5475,0;12.0488,-2.6814,0;8.2887,-4.8336,0;9.0375,-5.2687,0;9.0462,-.9363,0;

Duplicates CHEMBL103186_m2_t0;CHEMBL1179872_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.sdf

Formula	C₁₉H₂₀N₉
MW	374.43
InChIKey	ADQGTRKXDRRMKR-INXCLHABNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.5651
PSA	124.44
MR	111.13
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.15785
PM7_Total_Energy_ev	-4270.98912
PM7_Electronic_Energy_ev	-32938.58718
PM7_Dipole_Debye	19.6948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	-4.378
PM7_COSMO_Area_square_ang	405.61
PM7_COSMO_Volue_cubic_ang	436.49
PM7_Electron_Affinity_ev	4.378
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	6.632
PM7_Global_Hardness_ev	3.316
PM7_Global_Softness_ev	0.30156815440289503
PM7_Chemical_Potential_ev	-7.694
PM7_Electronigativity_ev	7.694
PM7_Back_Donation_Energy_ev	-0.829
PM7_Electrophilicity_ev	8.92606091676719
OPENEYE_Name	~{N}2-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-1,3,5-triazine-2,4,6-triamine
SMILES	c1cc(ccc1c2cn3c([n+]2C)ccc(c3)C)C=NNc4nc(nc(n4)N)N
Canonical_SMILES	Cc1ccc2n(c1)cc(n2C)c1ccc(cc1)/C=N/Nc1nc(N)nc(n1)N
InChI	1/C19H20N9/c1-12-3-8-16-27(2)15(11-28(16)10-12)14-6-4-13(5-7-14)9-22-26-19-24-17(20)23-18(21)25-19/h3-11H,1-2H3,(H5,20,21,23,24,25,26)/q+1/f/h26H,20-21H2
InChI_3D	1S/C19H20N9/c1-12-3-8-16-27(2)15(11-28(16)10-12)14-6-4-13(5-7-14)9-22-26-19-24-17(20)23-18(21)25-19/h3-11H,1-2H3,(H5,20,21,23,24,25,26)/b22-9+
AuxInfo	1/1/N:18,19,14,3,4,1,2,13,17,15,5,16,7,6,8,9,10,11,12,26,27,23,20,21,22,28,25,24/E:(4,5)(6,7)(17,18)(20,21)(24,25)/F:m/E:m/CRV:27+1/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;;;s9;d13;;s14d15;s7;s16;;d10s11;s10d12;d11s12;w17;s5s9s15;s8d9s19;s10;s11;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s26;s26;s27;s27;s28;/rC:4.7833,-1.371,0;4.7832,.364,0;5.7885,-1.371,0;5.7884,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;10.7963,-3.1071,0;9.2912,-3.9704,0;9.2963,-2.2353,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;7.2962,-.5034,0;-1.5143,-1.8829,0;3.0029,1.262,0;10.2912,-3.9762,0;10.3014,-2.2323,0;8.7912,-3.1044,0;7.7962,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;11.7963,-3.113,0;8.7887,-4.835,0;8.7962,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.5462,-.0703,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;12.0438,-3.5475,0;12.0488,-2.6814,0;8.2887,-4.8336,0;9.0375,-5.2687,0;9.0462,-.9363,0;
Duplicates	CHEMBL103186_m2_t0;CHEMBL1179872_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t0.sdf