CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110293 (11123)

Formula C₂₀H₁₈N₃

MW 300.38

InChIKey JPSMMLRJRHYYHI-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 246.81892

PM7_Total_Energy_ev -3250.50745

PM7_Electronic_Energy_ev -25589.53788

PM7_Dipole_Debye 5.94064

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.224

PM7_LUMO_Energy_ev -5.485

PM7_COSMO_Area_square_ang 322.81

PM7_COSMO_Volue_cubic_ang 366.46

PM7_Electron_Affinity_ev 5.485

PM7_Ionization_Energy_ev 10.224

PM7_Energy_Gap_ev 4.739

PM7_Global_Hardness_ev 2.3695

PM7_Global_Softness_ev 0.42202996412745303

PM7_Chemical_Potential_ev -7.8545

PM7_Electronigativity_ev 7.8545

PM7_Back_Donation_Energy_ev -0.592375

PM7_Electrophilicity_ev 13.018183213758176

OPENEYE_Name ~{N}4-(10-methylacridin-10-ium-9-yl)benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)N

Canonical_SMILES Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C

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

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

AuxInfo 1/5/N:20,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,22,23,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;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;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL110293

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.sdf

Formula	C₂₀H₁₈N₃
MW	300.38
InChIKey	JPSMMLRJRHYYHI-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	246.81892
PM7_Total_Energy_ev	-3250.50745
PM7_Electronic_Energy_ev	-25589.53788
PM7_Dipole_Debye	5.94064
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.224
PM7_LUMO_Energy_ev	-5.485
PM7_COSMO_Area_square_ang	322.81
PM7_COSMO_Volue_cubic_ang	366.46
PM7_Electron_Affinity_ev	5.485
PM7_Ionization_Energy_ev	10.224
PM7_Energy_Gap_ev	4.739
PM7_Global_Hardness_ev	2.3695
PM7_Global_Softness_ev	0.42202996412745303
PM7_Chemical_Potential_ev	-7.8545
PM7_Electronigativity_ev	7.8545
PM7_Back_Donation_Energy_ev	-0.592375
PM7_Electrophilicity_ev	13.018183213758176
OPENEYE_Name	~{N}4-(10-methylacridin-10-ium-9-yl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C20H17N3/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)22-15-12-10-14(21)11-13-15/h2-13H,21H2,1H3/p+1/fC20H18N3/h22H/q+1
InChI_3D	1S/C20H17N3/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)22-15-12-10-14(21)11-13-15/h2-13H,21H2,1H3/p+1
AuxInfo	1/5/N:20,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,22,23,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;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;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL110293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110293.sdf