CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106786_p7_t0 (7196)

Formula C₂₇H₂₀N₄O₃

MW 448.48

InChIKey LIEOYHCBHISIDW-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 6.2559

PSA 118.07

MR 134.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.13383

PM7_Total_Energy_ev -5213.2855

PM7_Electronic_Energy_ev -42785.99134

PM7_Dipole_Debye 62.95493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.36

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 454.42

PM7_COSMO_Volue_cubic_ang 515.39

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 6.36

PM7_Energy_Gap_ev 2.735

PM7_Global_Hardness_ev 1.3675

PM7_Global_Softness_ev 0.7312614259597806

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.341875

PM7_Electrophilicity_ev 9.113366087751372

OPENEYE_Name 4-[[4-(10~{H}-acridin-9-ylideneammonio)phenyl]carbamoylamino]benzoate

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)Nc4ccc(cc4)C(=O)[O-])c5ccccc5[nH]2

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)[NH]=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C27H20N4O3/c32-26(33)17-9-11-19(12-10-17)29-27(34)30-20-15-13-18(14-16-20)28-25-21-5-1-3-7-23(21)31-24-8-4-2-6-22(24)25/h1-16H,(H,28,31)(H,32,33)(H2,29,30,34)/f/h28-31H

InChI_3D 1S/C27H21N4O3/c32-26(33)17-9-11-19(12-10-17)29-27(34)30-20-15-13-18(14-16-20)28-25-21-5-1-3-7-23(21)31-24-8-4-2-6-22(24)25/h1-16,28,31H,(H,32,33)(H2,29,30,34)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;s19;;s20d25;s21s22;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s31;s28;/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;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5641,10.1606,0;6.7101,5.6479,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4288,10.6629,0;5.8427,6.1456,0;6.6967,10.6583,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;4.9705,5.1407,0;6.2778,2.8903,0;2.6033,-2.0046,0;8.0085,5.9014,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL106786_p7_t0;CHEMBL1204327_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.sdf

Formula	C₂₇H₂₀N₄O₃
MW	448.48
InChIKey	LIEOYHCBHISIDW-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	6.2559
PSA	118.07
MR	134.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.13383
PM7_Total_Energy_ev	-5213.2855
PM7_Electronic_Energy_ev	-42785.99134
PM7_Dipole_Debye	62.95493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.36
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	454.42
PM7_COSMO_Volue_cubic_ang	515.39
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	6.36
PM7_Energy_Gap_ev	2.735
PM7_Global_Hardness_ev	1.3675
PM7_Global_Softness_ev	0.7312614259597806
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.341875
PM7_Electrophilicity_ev	9.113366087751372
OPENEYE_Name	4-[[4-(10~{H}-acridin-9-ylideneammonio)phenyl]carbamoylamino]benzoate
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)Nc4ccc(cc4)C(=O)[O-])c5ccccc5[nH]2
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)[NH]=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C27H20N4O3/c32-26(33)17-9-11-19(12-10-17)29-27(34)30-20-15-13-18(14-16-20)28-25-21-5-1-3-7-23(21)31-24-8-4-2-6-22(24)25/h1-16H,(H,28,31)(H,32,33)(H2,29,30,34)/f/h28-31H
InChI_3D	1S/C27H21N4O3/c32-26(33)17-9-11-19(12-10-17)29-27(34)30-20-15-13-18(14-16-20)28-25-21-5-1-3-7-23(21)31-24-8-4-2-6-22(24)25/h1-16,28,31H,(H,32,33)(H2,29,30,34)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;s19;;s20d25;s21s22;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s31;s28;/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;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5641,10.1606,0;6.7101,5.6479,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4288,10.6629,0;5.8427,6.1456,0;6.6967,10.6583,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;4.9705,5.1407,0;6.2778,2.8903,0;2.6033,-2.0046,0;8.0085,5.9014,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL106786_p7_t0;CHEMBL1204327_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p7_t0.sdf