CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110457 (11303)

Formula C₂₂H₁₆N₂O₂

MW 340.38

InChIKey DBFNPQYMRDEKPT-HPRFPMAVNA-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 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 3.95

logP 5.3024

PSA 62.22

MR 105.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.86614

PM7_Total_Energy_ev -3879.56957

PM7_Electronic_Energy_ev -29992.25016

PM7_Dipole_Debye 3.73448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 354.48

PM7_COSMO_Volue_cubic_ang 402.36

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 6.642

PM7_Global_Hardness_ev 3.321

PM7_Global_Softness_ev 0.30111412225233364

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.83025

PM7_Electrophilicity_ev 3.856326558265583

OPENEYE_Name (~{E})-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1cccc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/b13-12+

AuxInfo 1/1/N:1,2,3,4,5,8,11,6,7,9,10,20,21,12,15,18,13,14,16,17,22,19,24,23,25,26/E:(1,2)(3,4)(8,9)(10,11)(17,18)(19,20)(25,26)/F:1,2,3,4,5,8,11,6,7,9,10,20,21,12,15,18,13,14,16,17,22,19,24,23,26,25/E:(1,2)(3,4)(8,9)(10,11)(17,18)(19,20)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;s15;w20;s21;s16d17;s18s19;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.9809,5.6458,0;4.1143,6.1447,0;4.1131,7.1447,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9785,7.6458,0;3.2464,7.6437,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;5.4136,5.8963,0;3.6816,5.8942,0;2.1628,2.5055,0;3.2458,8.1437,0;

Duplicates CHEMBL110457;CHEMBL3277332_m2;CHEMBL3305348

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.sdf

Formula	C₂₂H₁₆N₂O₂
MW	340.38
InChIKey	DBFNPQYMRDEKPT-HPRFPMAVNA-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	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	3.95
logP	5.3024
PSA	62.22
MR	105.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.86614
PM7_Total_Energy_ev	-3879.56957
PM7_Electronic_Energy_ev	-29992.25016
PM7_Dipole_Debye	3.73448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	354.48
PM7_COSMO_Volue_cubic_ang	402.36
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	6.642
PM7_Global_Hardness_ev	3.321
PM7_Global_Softness_ev	0.30111412225233364
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.83025
PM7_Electrophilicity_ev	3.856326558265583
OPENEYE_Name	(~{E})-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1cccc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/b13-12+
AuxInfo	1/1/N:1,2,3,4,5,8,11,6,7,9,10,20,21,12,15,18,13,14,16,17,22,19,24,23,25,26/E:(1,2)(3,4)(8,9)(10,11)(17,18)(19,20)(25,26)/F:1,2,3,4,5,8,11,6,7,9,10,20,21,12,15,18,13,14,16,17,22,19,24,23,26,25/E:(1,2)(3,4)(8,9)(10,11)(17,18)(19,20)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;s15;w20;s21;s16d17;s18s19;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.9809,5.6458,0;4.1143,6.1447,0;4.1131,7.1447,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9785,7.6458,0;3.2464,7.6437,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;5.4136,5.8963,0;3.6816,5.8942,0;2.1628,2.5055,0;3.2458,8.1437,0;
Duplicates	CHEMBL110457;CHEMBL3277332_m2;CHEMBL3305348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110457.sdf