CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106377 (6711)

Formula C₂₁H₁₆N₂O₃

MW 344.37

InChIKey BCWCCLBORNOQJZ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.9114

PSA 71.45

MR 102.244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.69651

PM7_Total_Energy_ev -4052.13262

PM7_Electronic_Energy_ev -31119.66737

PM7_Dipole_Debye 2.08097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 351.48

PM7_COSMO_Volue_cubic_ang 398.61

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 6.619

PM7_Global_Hardness_ev 3.3095

PM7_Global_Softness_ev 0.3021604471974619

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.827375

PM7_Electrophilicity_ev 3.870491350657199

OPENEYE_Name 4-(acridin-9-ylamino)-3-methoxy-benzoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)C(=O)O

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O

InChI 1/C21H16N2O3/c1-26-19-12-13(21(24)25)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,1H3,(H,22,23)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H16N2O3/c1-26-19-12-13(21(24)25)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)/F:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,22,23,25,24,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;d8s12;s9s13;s10;s12d13;s11d17;s14;;s15d16;s17s18;d20;s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6565,3.1178,0;.8679,-1.5033,0;4.3422,-1.5068,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;-.665,4.1178,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-1.5345,4.6117,0;1.9365,5.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.397,4.1056,0;-1.5416,5.6116,0;1.9421,4.6376,0;-.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;-1.0881,2.8654,0;.8677,-2.0033,0;4.3417,-2.0068,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;3.0289,2.5078,0;-1.9764,5.8586,0;

Duplicates CHEMBL106377;CHEMBL3277324_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.sdf

Formula	C₂₁H₁₆N₂O₃
MW	344.37
InChIKey	BCWCCLBORNOQJZ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.9114
PSA	71.45
MR	102.244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.69651
PM7_Total_Energy_ev	-4052.13262
PM7_Electronic_Energy_ev	-31119.66737
PM7_Dipole_Debye	2.08097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	351.48
PM7_COSMO_Volue_cubic_ang	398.61
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	6.619
PM7_Global_Hardness_ev	3.3095
PM7_Global_Softness_ev	0.3021604471974619
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.827375
PM7_Electrophilicity_ev	3.870491350657199
OPENEYE_Name	4-(acridin-9-ylamino)-3-methoxy-benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O
InChI	1/C21H16N2O3/c1-26-19-12-13(21(24)25)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,1H3,(H,22,23)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H16N2O3/c1-26-19-12-13(21(24)25)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20/h2-12H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)/F:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,22,23,25,24,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;d8s12;s9s13;s10;s12d13;s11d17;s14;;s15d16;s17s18;d20;s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6565,3.1178,0;.8679,-1.5033,0;4.3422,-1.5068,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;-.665,4.1178,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-1.5345,4.6117,0;1.9365,5.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.397,4.1056,0;-1.5416,5.6116,0;1.9421,4.6376,0;-.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;-1.0881,2.8654,0;.8677,-2.0033,0;4.3417,-2.0068,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;3.0289,2.5078,0;-1.9764,5.8586,0;
Duplicates	CHEMBL106377;CHEMBL3277324_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106377.sdf