CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108129 (8693)

Formula C₂₀H₁₈N₃

MW 300.38

InChIKey MXFUBSQQHXJVLV-WBGXGGNUNA-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 237.13668

PM7_Total_Energy_ev -3250.92208

PM7_Electronic_Energy_ev -25701.51825

PM7_Dipole_Debye 7.66525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -5.24

PM7_COSMO_Area_square_ang 322.81

PM7_COSMO_Volue_cubic_ang 367.14

PM7_Electron_Affinity_ev 5.24

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 6.016

PM7_Global_Hardness_ev 3.008

PM7_Global_Softness_ev 0.3324468085106383

PM7_Chemical_Potential_ev -8.248

PM7_Electronigativity_ev 8.248

PM7_Back_Donation_Energy_ev -0.752

PM7_Electrophilicity_ev 11.308095744680852

OPENEYE_Name 10-methyl-~{N}9-phenyl-acridin-10-ium-3,9-diamine

SMILES c1ccc(cc1)Nc2c3ccccc3[n+](c4c2ccc(c4)N)C

Canonical_SMILES Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccccc2)cccc1

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

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

AuxInfo 1/6/N:20,1,4,5,2,3,9,10,6,8,11,7,12,18,17,13,14,15,16,19,22,23,21/E:(3,4)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s15d16s20;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s22;s23;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL108129

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.sdf

Formula	C₂₀H₁₈N₃
MW	300.38
InChIKey	MXFUBSQQHXJVLV-WBGXGGNUNA-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	237.13668
PM7_Total_Energy_ev	-3250.92208
PM7_Electronic_Energy_ev	-25701.51825
PM7_Dipole_Debye	7.66525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-5.24
PM7_COSMO_Area_square_ang	322.81
PM7_COSMO_Volue_cubic_ang	367.14
PM7_Electron_Affinity_ev	5.24
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	6.016
PM7_Global_Hardness_ev	3.008
PM7_Global_Softness_ev	0.3324468085106383
PM7_Chemical_Potential_ev	-8.248
PM7_Electronigativity_ev	8.248
PM7_Back_Donation_Energy_ev	-0.752
PM7_Electrophilicity_ev	11.308095744680852
OPENEYE_Name	10-methyl-~{N}9-phenyl-acridin-10-ium-3,9-diamine
SMILES	c1ccc(cc1)Nc2c3ccccc3[n+](c4c2ccc(c4)N)C
Canonical_SMILES	Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccccc2)cccc1
InChI	1/C20H17N3/c1-23-18-10-6-5-9-16(18)20(22-15-7-3-2-4-8-15)17-12-11-14(21)13-19(17)23/h2-13H,1H3,(H2,21,22)/p+1/fC20H18N3/h22H,21H2/q+1
InChI_3D	1S/C20H17N3/c1-23-18-10-6-5-9-16(18)20(22-15-7-3-2-4-8-15)17-12-11-14(21)13-19(17)23/h2-13H,1H3,(H2,21,22)/p+1
AuxInfo	1/6/N:20,1,4,5,2,3,9,10,6,8,11,7,12,18,17,13,14,15,16,19,22,23,21/E:(3,4)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s15d16s20;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s22;s23;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL108129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108129.sdf