CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103186_m2_t1 (3295)

Formula C₁₉H₂₀N₉

MW 374.43

InChIKey KHJRATZCWYDCIH-WAVZXACUNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.5349

PSA 124.46

MR 108.451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.28206

PM7_Total_Energy_ev -4270.25122

PM7_Electronic_Energy_ev -33233.71227

PM7_Dipole_Debye 20.20498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.424

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 407.29

PM7_COSMO_Volue_cubic_ang 438.92

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 11.424

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -8.1095

PM7_Electronigativity_ev 8.1095

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 9.920650211193243

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

SMILES c1cc(ccc1c2c[n+]3c(n2C)ccc(c3)C)CN=Nc4nc(nc(n4)N)N

Canonical_SMILES Cc1ccc2[n+](c1)cc(n2C)c1ccc(cc1)C/N=N/c1nc(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/h3-8,10-11H,9H2,1-2H3,(H4,20,21,23,24,25)/q+1/f/h20-21H2

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/h3-8,10-11H,9H2,1-2H3,(H4,20,21,23,24,25)/q+1/b26-22+

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:28+1/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+NNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;;;d9;s13;;d14s15;s7;s16;;d10s11;s10d12;d11s12;s17;s5s9d15;s8s9s19;s10;s11;s12w23;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s26;s26;s27;s27;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;11.3013,-.5002,0;11.2962,1.2349,0;9.7961,.3628,0;.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;11.8013,.3719,0;10.2962,-.5091,0;10.2961,1.2348,0;8.2962,-.5033,0;1.736,-1.0071,0;2.6938,.311,0;11.8065,-1.3632,0;11.7936,2.1025,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2962,-.0034,0;7.2962,-1.0034,0;-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;12.3064,-1.3602,0;11.559,-1.7977,0;11.5422,2.5347,0;12.2935,2.104,0;

Duplicates CHEMBL103186_m2_t1;CHEMBL1179872_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.sdf

Formula	C₁₉H₂₀N₉
MW	374.43
InChIKey	KHJRATZCWYDCIH-WAVZXACUNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.5349
PSA	124.46
MR	108.451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.28206
PM7_Total_Energy_ev	-4270.25122
PM7_Electronic_Energy_ev	-33233.71227
PM7_Dipole_Debye	20.20498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.424
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	407.29
PM7_COSMO_Volue_cubic_ang	438.92
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	11.424
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-8.1095
PM7_Electronigativity_ev	8.1095
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	9.920650211193243
OPENEYE_Name	6-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylazo]-1,3,5-triazine-2,4-diamine
SMILES	c1cc(ccc1c2c[n+]3c(n2C)ccc(c3)C)CN=Nc4nc(nc(n4)N)N
Canonical_SMILES	Cc1ccc2[n+](c1)cc(n2C)c1ccc(cc1)C/N=N/c1nc(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/h3-8,10-11H,9H2,1-2H3,(H4,20,21,23,24,25)/q+1/f/h20-21H2
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/h3-8,10-11H,9H2,1-2H3,(H4,20,21,23,24,25)/q+1/b26-22+
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:28+1/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+NNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;;;d9;s13;;d14s15;s7;s16;;d10s11;s10d12;d11s12;s17;s5s9d15;s8s9s19;s10;s11;s12w23;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s26;s26;s27;s27;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;11.3013,-.5002,0;11.2962,1.2349,0;9.7961,.3628,0;.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;11.8013,.3719,0;10.2962,-.5091,0;10.2961,1.2348,0;8.2962,-.5033,0;1.736,-1.0071,0;2.6938,.311,0;11.8065,-1.3632,0;11.7936,2.1025,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2962,-.0034,0;7.2962,-1.0034,0;-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;12.3064,-1.3602,0;11.559,-1.7977,0;11.5422,2.5347,0;12.2935,2.104,0;
Duplicates	CHEMBL103186_m2_t1;CHEMBL1179872_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103186_m2_t1.sdf