CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108179 (8747)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey CLGVEEWNHAQMHB-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 5.0662

PSA 88.24

MR 100.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.90987

PM7_Total_Energy_ev -3807.35995

PM7_Electronic_Energy_ev -28394.06784

PM7_Dipole_Debye 3.409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 338.59

PM7_COSMO_Volue_cubic_ang 380.62

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 6.637

PM7_Global_Hardness_ev 3.3185

PM7_Global_Softness_ev 0.30134096730450505

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.829625

PM7_Electrophilicity_ev 3.787130066295013

OPENEYE_Name 4-[(3-aminoacridin-9-yl)amino]benzoic acid

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)C(=O)O

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1

InChI 1/C20H15N3O2/c21-13-7-10-16-18(11-13)23-17-4-2-1-3-15(17)19(16)22-14-8-5-12(6-9-14)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H15N3O2/c21-13-7-10-16-18(11-13)23-17-4-2-1-3-15(17)19(16)22-14-8-5-12(6-9-14)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,7,5,6,8,9,10,4,11,14,18,17,12,13,15,16,19,20,22,23,21,24,25/E:(5,6)(8,9)(24,25)/F:1,2,3,7,5,6,8,9,10,4,11,14,18,17,12,13,15,16,19,20,22,23,21,25,24/E:(5,6)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s15d16;s18;s17s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.1424,5.8991,0;

Duplicates CHEMBL108179;CHEMBL3277325_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	CLGVEEWNHAQMHB-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	5.0662
PSA	88.24
MR	100.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.90987
PM7_Total_Energy_ev	-3807.35995
PM7_Electronic_Energy_ev	-28394.06784
PM7_Dipole_Debye	3.409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	338.59
PM7_COSMO_Volue_cubic_ang	380.62
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	6.637
PM7_Global_Hardness_ev	3.3185
PM7_Global_Softness_ev	0.30134096730450505
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.829625
PM7_Electrophilicity_ev	3.787130066295013
OPENEYE_Name	4-[(3-aminoacridin-9-yl)amino]benzoic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)C(=O)O
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1
InChI	1/C20H15N3O2/c21-13-7-10-16-18(11-13)23-17-4-2-1-3-15(17)19(16)22-14-8-5-12(6-9-14)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H15N3O2/c21-13-7-10-16-18(11-13)23-17-4-2-1-3-15(17)19(16)22-14-8-5-12(6-9-14)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,7,5,6,8,9,10,4,11,14,18,17,12,13,15,16,19,20,22,23,21,24,25/E:(5,6)(8,9)(24,25)/F:1,2,3,7,5,6,8,9,10,4,11,14,18,17,12,13,15,16,19,20,22,23,21,25,24/E:(5,6)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s15d16;s18;s17s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.1424,5.8991,0;
Duplicates	CHEMBL108179;CHEMBL3277325_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108179.sdf