CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108052_m2_p0_t1 (8614)

Formula C₁₇H₂₄N₆O

MW 328.42

InChIKey ZZPBZYWEZUTTFO-BICWCEQCNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

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 1.76

logP 2.5038

PSA 79.69

MR 101.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 405.40852

PM7_Total_Energy_ev -3807.65078

PM7_Electronic_Energy_ev -28655.98171

PM7_Dipole_Debye 2.60037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.194

PM7_LUMO_Energy_ev -7.106

PM7_COSMO_Area_square_ang 378.16

PM7_COSMO_Volue_cubic_ang 404.6

PM7_Electron_Affinity_ev 7.106

PM7_Ionization_Energy_ev 14.194

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -10.65

PM7_Electronigativity_ev 10.65

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 16.002045711060948

OPENEYE_Name (~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyl-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)diazene

SMILES c1cc(ccc1CN=NC2=[NH+]CCCN2)OCc3n(cc[n+]3C)C

Canonical_SMILES Cn1ccn(c1COc1ccc(cc1)C/N=N/C1=[NH]CCCN1)C

InChI 1/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,18,19)/q+1/p+1/fC17H24N6O/h18-19H/q+2

InChI_3D 1S/C17H24N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-11,18-19H,3,8-9,12-13H2,1-2H3/b21-20+

AuxInfo 1/1/N:14,15,11,1,2,3,4,12,13,5,6,16,17,7,8,9,10,22,23,19,18,20,21,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(18,19)(22,23)/F:m/E:m/CRV:23+1/rA:48nCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s11;s11;;;s7;s9;s10;s16w18;s5s9s14;s6d9s15;s10s12;d10s13;s8s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;/rC:5.2032,2.9926,0;4.3401,4.4976,0;6.0752,3.4926,0;5.2121,4.9977,0;9.7621,2.7816,0;10.2634,3.6468,0;4.3401,3.4976,0;6.084,4.4977,0;8.6807,3.9902,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;8.0382,2.327,0;9.8134,5.3722,0;3.4726,3.0001,0;7.8161,4.4927,0;2.6023,1.5026,0;2.6052,2.5026,0;8.7834,2.9939,0;9.5998,4.3953,0;.8674,1.5126,0;1.7348,0,0;6.9515,4.9952,0;5.2011,2.4926,0;3.9074,4.7482,0;6.5068,3.2401,0;5.212,5.4977,0;9.9641,2.3242,0;10.7609,3.6968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;7.7048,2.6996,0;8.3717,1.9545,0;7.6656,1.9936,0;10.3018,5.2654,0;9.3249,5.479,0;9.9201,5.8607,0;3.2239,3.4338,0;3.7214,2.5664,0;8.0673,4.925,0;7.5648,4.0605,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL108052_m2_p0_t1;CHEMBL108052_m2_p7_t1;CHEMBL1626767_p0_t1;CHEMBL1626767_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.sdf

Formula	C₁₇H₂₄N₆O
MW	328.42
InChIKey	ZZPBZYWEZUTTFO-BICWCEQCNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
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	1.76
logP	2.5038
PSA	79.69
MR	101.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	405.40852
PM7_Total_Energy_ev	-3807.65078
PM7_Electronic_Energy_ev	-28655.98171
PM7_Dipole_Debye	2.60037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.194
PM7_LUMO_Energy_ev	-7.106
PM7_COSMO_Area_square_ang	378.16
PM7_COSMO_Volue_cubic_ang	404.6
PM7_Electron_Affinity_ev	7.106
PM7_Ionization_Energy_ev	14.194
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-10.65
PM7_Electronigativity_ev	10.65
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	16.002045711060948
OPENEYE_Name	(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyl-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)diazene
SMILES	c1cc(ccc1CN=NC2=[NH+]CCCN2)OCc3n(cc[n+]3C)C
Canonical_SMILES	Cn1ccn(c1COc1ccc(cc1)C/N=N/C1=[NH]CCCN1)C
InChI	1/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,18,19)/q+1/p+1/fC17H24N6O/h18-19H/q+2
InChI_3D	1S/C17H24N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-11,18-19H,3,8-9,12-13H2,1-2H3/b21-20+
AuxInfo	1/1/N:14,15,11,1,2,3,4,12,13,5,6,16,17,7,8,9,10,22,23,19,18,20,21,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(18,19)(22,23)/F:m/E:m/CRV:23+1/rA:48nCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s11;s11;;;s7;s9;s10;s16w18;s5s9s14;s6d9s15;s10s12;d10s13;s8s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;/rC:5.2032,2.9926,0;4.3401,4.4976,0;6.0752,3.4926,0;5.2121,4.9977,0;9.7621,2.7816,0;10.2634,3.6468,0;4.3401,3.4976,0;6.084,4.4977,0;8.6807,3.9902,0;1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;8.0382,2.327,0;9.8134,5.3722,0;3.4726,3.0001,0;7.8161,4.4927,0;2.6023,1.5026,0;2.6052,2.5026,0;8.7834,2.9939,0;9.5998,4.3953,0;.8674,1.5126,0;1.7348,0,0;6.9515,4.9952,0;5.2011,2.4926,0;3.9074,4.7482,0;6.5068,3.2401,0;5.212,5.4977,0;9.9641,2.3242,0;10.7609,3.6968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;7.7048,2.6996,0;8.3717,1.9545,0;7.6656,1.9936,0;10.3018,5.2654,0;9.3249,5.479,0;9.9201,5.8607,0;3.2239,3.4338,0;3.7214,2.5664,0;8.0673,4.925,0;7.5648,4.0605,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL108052_m2_p0_t1;CHEMBL108052_m2_p7_t1;CHEMBL1626767_p0_t1;CHEMBL1626767_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t1.sdf