CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105577_m2_p0_t1 (5776)

Formula C₂₀H₂₄N₆

MW 348.45

InChIKey ACVXLYUXZXMQAU-UGNKLFJDNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.5893

PSA 70.46

MR 112.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 460.90715

PM7_Total_Energy_ev -3880.95142

PM7_Electronic_Energy_ev -31106.59667

PM7_Dipole_Debye 5.0895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.67

PM7_LUMO_Energy_ev -7.278

PM7_COSMO_Area_square_ang 390.72

PM7_COSMO_Volue_cubic_ang 430.72

PM7_Electron_Affinity_ev 7.278

PM7_Ionization_Energy_ev 14.67

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -10.974

PM7_Electronigativity_ev 10.974

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 16.291758116883116

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

SMILES c1ccc2c(c1)n(c[n+]2C)Cc3ccc(cc3)CN=NC4=[NH+]CCCN4

Canonical_SMILES Cn1cn(c2c1cccc2)Cc1ccc(cc1)C/N=N/C1=[NH]CCCN1

InChI 1/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,21,22)/q+1/p+1/fC20H24N6/h21-22H/q+2

InChI_3D 1S/C20H24N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,15,21-22H,4,11-14H2,1H3/b24-23+

AuxInfo 1/1/N:18,2,1,15,8,7,3,4,5,6,16,17,19,20,9,10,11,13,12,14,25,26,22,21,24,23/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:25+1/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;;s15;s15;;s10;s11;s14;s19w21;s9s12s20;d9s13s18;s14s16;d14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:;0,-1.0058,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9332,4.1251,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.1913,7.7214,0;4.8025,9.6309,0;5.4771,8.8859,0;3.8255,9.4175,0;3.0028,-2.2695,0;4.2423,5.0761,0;3.0029,1.262,0;3.8822,6.7703,0;4.5513,6.0272,0;2.6938,.311,0;2.6938,-1.3184,0;5.1749,7.9274,0;3.5166,8.4664,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.613,10.0936,0;5.2255,9.8974,0;5.7831,9.2813,0;5.9202,8.6541,0;3.3302,9.4861,0;3.8062,9.9171,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.7667,5.2306,0;4.7178,4.9216,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5105,7.5568,0;3.0277,8.3617,0;

Duplicates CHEMBL105577_m2_p0_t1;CHEMBL105577_m2_p7_t1;CHEMBL1626678_p0_t1;CHEMBL1626678_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.sdf

Formula	C₂₀H₂₄N₆
MW	348.45
InChIKey	ACVXLYUXZXMQAU-UGNKLFJDNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.5893
PSA	70.46
MR	112.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	460.90715
PM7_Total_Energy_ev	-3880.95142
PM7_Electronic_Energy_ev	-31106.59667
PM7_Dipole_Debye	5.0895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.67
PM7_LUMO_Energy_ev	-7.278
PM7_COSMO_Area_square_ang	390.72
PM7_COSMO_Volue_cubic_ang	430.72
PM7_Electron_Affinity_ev	7.278
PM7_Ionization_Energy_ev	14.67
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-10.974
PM7_Electronigativity_ev	10.974
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	16.291758116883116
OPENEYE_Name	(~{E})-[4-[(3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]methyl-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)diazene
SMILES	c1ccc2c(c1)n(c[n+]2C)Cc3ccc(cc3)CN=NC4=[NH+]CCCN4
Canonical_SMILES	Cn1cn(c2c1cccc2)Cc1ccc(cc1)C/N=N/C1=[NH]CCCN1
InChI	1/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,21,22)/q+1/p+1/fC20H24N6/h21-22H/q+2
InChI_3D	1S/C20H24N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,15,21-22H,4,11-14H2,1H3/b24-23+
AuxInfo	1/1/N:18,2,1,15,8,7,3,4,5,6,16,17,19,20,9,10,11,13,12,14,25,26,22,21,24,23/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:25+1/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;;s15;s15;;s10;s11;s14;s19w21;s9s12s20;d9s13s18;s14s16;d14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:;0,-1.0058,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9332,4.1251,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.1913,7.7214,0;4.8025,9.6309,0;5.4771,8.8859,0;3.8255,9.4175,0;3.0028,-2.2695,0;4.2423,5.0761,0;3.0029,1.262,0;3.8822,6.7703,0;4.5513,6.0272,0;2.6938,.311,0;2.6938,-1.3184,0;5.1749,7.9274,0;3.5166,8.4664,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.613,10.0936,0;5.2255,9.8974,0;5.7831,9.2813,0;5.9202,8.6541,0;3.3302,9.4861,0;3.8062,9.9171,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.7667,5.2306,0;4.7178,4.9216,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5105,7.5568,0;3.0277,8.3617,0;
Duplicates	CHEMBL105577_m2_p0_t1;CHEMBL105577_m2_p7_t1;CHEMBL1626678_p0_t1;CHEMBL1626678_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t1.sdf