CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106049 (6343)

Formula C₂₀H₁₈N₃

MW 300.38

InChIKey WJJMBCHXSPCYDR-JXEQBJKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.7975

PSA 41.93

MR 98.9931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.81792

PM7_Total_Energy_ev -3250.67341

PM7_Electronic_Energy_ev -25770.95318

PM7_Dipole_Debye 7.4867

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.716

PM7_LUMO_Energy_ev -5.557

PM7_COSMO_Area_square_ang 323.02

PM7_COSMO_Volue_cubic_ang 367.46

PM7_Electron_Affinity_ev 5.557

PM7_Ionization_Energy_ev 10.716

PM7_Energy_Gap_ev 5.159

PM7_Global_Hardness_ev 2.5795

PM7_Global_Softness_ev 0.3876720294630742

PM7_Chemical_Potential_ev -8.1365

PM7_Electronigativity_ev 8.1365

PM7_Back_Donation_Energy_ev -0.644875

PM7_Electrophilicity_ev 12.832454400077534

OPENEYE_Name ~{N}3-(10-methylacridin-10-ium-9-yl)benzene-1,3-diamine

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4cccc(c4)N

Canonical_SMILES Nc1cccc(c1)Nc1c2ccccc2[n+](c2c1cccc2)C

InChI 1/C20H17N3/c1-23-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)23)22-15-8-6-7-14(21)13-15/h2-13H,21H2,1H3/p+1/fC20H18N3/h22H/q+1

InChI_3D 1S/C20H17N3/c1-23-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)23)22-15-8-6-7-14(21)13-15/h2-13H,21H2,1H3/p+1

AuxInfo 1/5/N:20,1,2,3,4,5,10,11,6,7,8,9,12,17,18,13,14,15,16,19,22,23,21/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;s13d14;;s15d16s20;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8481,4.1456,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.9822,4.6458,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;4.9809,5.6458,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2804,4.3967,0;4.9873,2.1407,0;3.68,4.391,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;4.5476,5.8953,0;5.4136,5.8963,0;2.1628,2.5055,0;

Duplicates CHEMBL106049

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.sdf

Formula	C₂₀H₁₈N₃
MW	300.38
InChIKey	WJJMBCHXSPCYDR-JXEQBJKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.7975
PSA	41.93
MR	98.9931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.81792
PM7_Total_Energy_ev	-3250.67341
PM7_Electronic_Energy_ev	-25770.95318
PM7_Dipole_Debye	7.4867
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.716
PM7_LUMO_Energy_ev	-5.557
PM7_COSMO_Area_square_ang	323.02
PM7_COSMO_Volue_cubic_ang	367.46
PM7_Electron_Affinity_ev	5.557
PM7_Ionization_Energy_ev	10.716
PM7_Energy_Gap_ev	5.159
PM7_Global_Hardness_ev	2.5795
PM7_Global_Softness_ev	0.3876720294630742
PM7_Chemical_Potential_ev	-8.1365
PM7_Electronigativity_ev	8.1365
PM7_Back_Donation_Energy_ev	-0.644875
PM7_Electrophilicity_ev	12.832454400077534
OPENEYE_Name	~{N}3-(10-methylacridin-10-ium-9-yl)benzene-1,3-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4cccc(c4)N
Canonical_SMILES	Nc1cccc(c1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C20H17N3/c1-23-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)23)22-15-8-6-7-14(21)13-15/h2-13H,21H2,1H3/p+1/fC20H18N3/h22H/q+1
InChI_3D	1S/C20H17N3/c1-23-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)23)22-15-8-6-7-14(21)13-15/h2-13H,21H2,1H3/p+1
AuxInfo	1/5/N:20,1,2,3,4,5,10,11,6,7,8,9,12,17,18,13,14,15,16,19,22,23,21/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;s13d14;;s15d16s20;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8481,4.1456,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.9822,4.6458,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;4.9809,5.6458,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2804,4.3967,0;4.9873,2.1407,0;3.68,4.391,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;4.5476,5.8953,0;5.4136,5.8963,0;2.1628,2.5055,0;
Duplicates	CHEMBL106049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106049.sdf