CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108103_m2_p0_t1 (8666)

Formula C₁₆H₂₂N₆O

MW 314.39

InChIKey NJGDJRFPYSTSHU-UIQYIZJCNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.1137

PSA 79.69

MR 97.1514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 421.03783

PM7_Total_Energy_ev -3657.2466

PM7_Electronic_Energy_ev -26691.48807

PM7_Dipole_Debye 4.11574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.244

PM7_LUMO_Energy_ev -7.311

PM7_COSMO_Area_square_ang 364.06

PM7_COSMO_Volue_cubic_ang 385.65

PM7_Electron_Affinity_ev 7.311

PM7_Ionization_Energy_ev 14.244

PM7_Energy_Gap_ev 6.933

PM7_Global_Hardness_ev 3.4665

PM7_Global_Softness_ev 0.28847540747151307

PM7_Chemical_Potential_ev -10.7775

PM7_Electronigativity_ev 10.7775

PM7_Back_Donation_Energy_ev -0.866625

PM7_Electrophilicity_ev 16.75385926006058

OPENEYE_Name (~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyl]diazene

SMILES c1cc(ccc1CN=NC2=[NH+]CCN2)OCc3n(cc[n+]3C)C

Canonical_SMILES Cn1ccn(c1COc1ccc(cc1)C/N=N/C1=[NH]CCN1)C

InChI 1/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,17,18)/q+1/p+1/fC16H22N6O/h17-18H/q+2

InChI_3D 1S/C16H22N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-10,17-18H,7-8,11-12H2,1-2H3/b20-19+

AuxInfo 1/1/N:13,14,1,2,3,4,11,12,5,6,15,16,7,8,9,10,21,22,18,17,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(21,22)/F:m/E:m/CRV:22+1/rA:45nCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s11;;;s7;s9;s10;s15w17;s5s9s13;s6d9s14;s10s11;d10s12;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;8.6288,-2.1525,0;10.1097,-2.8137,0;9.4386,-3.5551,0;1.5883,-.8097,0;.4992,2.5426,0;6.1928,-1.12,0;2.2646,1.2597,0;7.8865,-1.4824,0;6.935,-1.7901,0;1.0014,0,0;.5007,1.5426,0;9.609,-1.9465,0;8.5234,-3.1514,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;10.5144,-2.5202,0;10.4436,-3.1859,0;9.8429,-3.8493,0;9.1892,-3.9885,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;6.5278,-.7489,0;5.8577,-1.4912,0;2.1107,1.7354,0;2.4184,.7839,0;9.8129,-1.49,0;8.0908,-3.4021,0;

Duplicates CHEMBL108103_m2_p0_t1;CHEMBL108103_m2_p7_t1;CHEMBL1626687_p0_t1;CHEMBL1626687_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.sdf

Formula	C₁₆H₂₂N₆O
MW	314.39
InChIKey	NJGDJRFPYSTSHU-UIQYIZJCNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.1137
PSA	79.69
MR	97.1514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	421.03783
PM7_Total_Energy_ev	-3657.2466
PM7_Electronic_Energy_ev	-26691.48807
PM7_Dipole_Debye	4.11574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.244
PM7_LUMO_Energy_ev	-7.311
PM7_COSMO_Area_square_ang	364.06
PM7_COSMO_Volue_cubic_ang	385.65
PM7_Electron_Affinity_ev	7.311
PM7_Ionization_Energy_ev	14.244
PM7_Energy_Gap_ev	6.933
PM7_Global_Hardness_ev	3.4665
PM7_Global_Softness_ev	0.28847540747151307
PM7_Chemical_Potential_ev	-10.7775
PM7_Electronigativity_ev	10.7775
PM7_Back_Donation_Energy_ev	-0.866625
PM7_Electrophilicity_ev	16.75385926006058
OPENEYE_Name	(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyl]diazene
SMILES	c1cc(ccc1CN=NC2=[NH+]CCN2)OCc3n(cc[n+]3C)C
Canonical_SMILES	Cn1ccn(c1COc1ccc(cc1)C/N=N/C1=[NH]CCN1)C
InChI	1/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,17,18)/q+1/p+1/fC16H22N6O/h17-18H/q+2
InChI_3D	1S/C16H22N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-10,17-18H,7-8,11-12H2,1-2H3/b20-19+
AuxInfo	1/1/N:13,14,1,2,3,4,11,12,5,6,15,16,7,8,9,10,21,22,18,17,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(21,22)/F:m/E:m/CRV:22+1/rA:45nCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s11;;;s7;s9;s10;s15w17;s5s9s13;s6d9s14;s10s11;d10s12;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;8.6288,-2.1525,0;10.1097,-2.8137,0;9.4386,-3.5551,0;1.5883,-.8097,0;.4992,2.5426,0;6.1928,-1.12,0;2.2646,1.2597,0;7.8865,-1.4824,0;6.935,-1.7901,0;1.0014,0,0;.5007,1.5426,0;9.609,-1.9465,0;8.5234,-3.1514,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;10.5144,-2.5202,0;10.4436,-3.1859,0;9.8429,-3.8493,0;9.1892,-3.9885,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;6.5278,-.7489,0;5.8577,-1.4912,0;2.1107,1.7354,0;2.4184,.7839,0;9.8129,-1.49,0;8.0908,-3.4021,0;
Duplicates	CHEMBL108103_m2_p0_t1;CHEMBL108103_m2_p7_t1;CHEMBL1626687_p0_t1;CHEMBL1626687_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t1.sdf