CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110191 (11006)

Formula C₂₈H₂₂N₄O₃

MW 462.51

InChIKey KTXAKUYLLOFIGE-NMGQTPRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 6.6217

PSA 103.35

MR 139.059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.19594

PM7_Total_Energy_ev -5365.94458

PM7_Electronic_Energy_ev -44772.33129

PM7_Dipole_Debye 5.27143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 474.79

PM7_COSMO_Volue_cubic_ang 540.09

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 3.6698000308832612

OPENEYE_Name 2-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]acetic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CC(=O)O

Canonical_SMILES O=C(Nc1ccc(cc1)CC(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H22N4O3/c33-26(34)17-18-9-11-20(12-10-18)30-28(35)31-21-15-13-19(14-16-21)29-27-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)27/h1-16H,17H2,(H,29,32)(H,33,34)(H2,30,31,35)/f/h29-31,33H

InChI_3D 1S/C28H22N4O3/c33-26(34)17-18-9-11-20(12-10-18)30-28(35)31-21-15-13-19(14-16-21)29-27-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)27/h1-16H,17H2,(H,29,32)(H,33,34)(H2,30,31,35)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,28,19,22,23,24,17,18,20,21,26,25,27,30,31,32,29,33,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(33,34)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,28,19,22,23,24,17,18,20,21,26,25,27,30,31,32,29,35,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19s26;s20d21;s22s25;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s30;s31;s32;s35;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5614,11.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4261,11.6629,0;5.8427,6.1456,0;6.694,11.6583,0;-.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;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.0641,10.1593,0;8.0641,10.1619,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;6.6927,12.1583,0;

Duplicates CHEMBL110191;CHEMBL1202988_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.sdf

Formula	C₂₈H₂₂N₄O₃
MW	462.51
InChIKey	KTXAKUYLLOFIGE-NMGQTPRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	6.6217
PSA	103.35
MR	139.059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.19594
PM7_Total_Energy_ev	-5365.94458
PM7_Electronic_Energy_ev	-44772.33129
PM7_Dipole_Debye	5.27143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	474.79
PM7_COSMO_Volue_cubic_ang	540.09
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	3.6698000308832612
OPENEYE_Name	2-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]acetic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)CC(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H22N4O3/c33-26(34)17-18-9-11-20(12-10-18)30-28(35)31-21-15-13-19(14-16-21)29-27-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)27/h1-16H,17H2,(H,29,32)(H,33,34)(H2,30,31,35)/f/h29-31,33H
InChI_3D	1S/C28H22N4O3/c33-26(34)17-18-9-11-20(12-10-18)30-28(35)31-21-15-13-19(14-16-21)29-27-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)27/h1-16H,17H2,(H,29,32)(H,33,34)(H2,30,31,35)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,28,19,22,23,24,17,18,20,21,26,25,27,30,31,32,29,33,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(33,34)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,28,19,22,23,24,17,18,20,21,26,25,27,30,31,32,29,35,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19s26;s20d21;s22s25;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s30;s31;s32;s35;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5614,11.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4261,11.6629,0;5.8427,6.1456,0;6.694,11.6583,0;-.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;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.0641,10.1593,0;8.0641,10.1619,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;6.6927,12.1583,0;
Duplicates	CHEMBL110191;CHEMBL1202988_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110191.sdf