CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107415 (7910)

Formula C₂₁H₁₆N₂O₂

MW 328.37

InChIKey SGRHITCORBPOJX-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.2112

PSA 62.22

MR 100.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.65054

PM7_Total_Energy_ev -3757.5047

PM7_Electronic_Energy_ev -28483.98653

PM7_Dipole_Debye 2.45399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 342.21

PM7_COSMO_Volue_cubic_ang 386.38

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 6.649

PM7_Global_Hardness_ev 3.3245

PM7_Global_Softness_ev 0.30079711234772144

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.831125

PM7_Electrophilicity_ev 3.923380395548203

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C

InChI 1/C21H16N2O2/c1-13-5-4-7-17-19(13)23-18-8-3-2-6-16(18)20(17)22-15-11-9-14(10-12-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H16N2O2/c1-13-5-4-7-17-19(13)23-18-8-3-2-6-16(18)20(17)22-15-11-9-14(10-12-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:21,1,2,3,8,4,5,9,6,7,10,11,15,14,18,12,13,16,17,19,20,23,22,24,25/E:(9,10)(11,12)(24,25)/F:21,1,2,3,8,4,5,9,6,7,10,11,15,14,18,12,13,16,17,19,20,23,22,25,24/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;s2;d6;s7;d4;s5;s6d7;d8;d9s12;s13s15;s10d11;s12d13;s14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1628,2.5055,0;7.1424,5.8991,0;

Duplicates CHEMBL107415;CHEMBL3277327_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.sdf

Formula	C₂₁H₁₆N₂O₂
MW	328.37
InChIKey	SGRHITCORBPOJX-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.2112
PSA	62.22
MR	100.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.65054
PM7_Total_Energy_ev	-3757.5047
PM7_Electronic_Energy_ev	-28483.98653
PM7_Dipole_Debye	2.45399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	342.21
PM7_COSMO_Volue_cubic_ang	386.38
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	6.649
PM7_Global_Hardness_ev	3.3245
PM7_Global_Softness_ev	0.30079711234772144
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.831125
PM7_Electrophilicity_ev	3.923380395548203
OPENEYE_Name	4-[(4-methylacridin-9-yl)amino]benzoic acid
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C
InChI	1/C21H16N2O2/c1-13-5-4-7-17-19(13)23-18-8-3-2-6-16(18)20(17)22-15-11-9-14(10-12-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H16N2O2/c1-13-5-4-7-17-19(13)23-18-8-3-2-6-16(18)20(17)22-15-11-9-14(10-12-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:21,1,2,3,8,4,5,9,6,7,10,11,15,14,18,12,13,16,17,19,20,23,22,24,25/E:(9,10)(11,12)(24,25)/F:21,1,2,3,8,4,5,9,6,7,10,11,15,14,18,12,13,16,17,19,20,23,22,25,24/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;s2;d6;s7;d4;s5;s6d7;d8;d9s12;s13s15;s10d11;s12d13;s14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1628,2.5055,0;7.1424,5.8991,0;
Duplicates	CHEMBL107415;CHEMBL3277327_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107415.sdf