CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106786_p0_t1 (7195)

Formula C₂₇H₁₉N₄O₃

MW 447.47

InChIKey LIEOYHCBHISIDW-FAQLZSOINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 6.6928

PSA 103.35

MR 134.473

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.25901

PM7_Total_Energy_ev -5203.94956

PM7_Electronic_Energy_ev -42354.125

PM7_Dipole_Debye 44.60724

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.979

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 453.93

PM7_COSMO_Volue_cubic_ang 514.21

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 4.979

PM7_Energy_Gap_ev 4.386

PM7_Global_Hardness_ev 2.193

PM7_Global_Softness_ev 0.45599635202918376

PM7_Chemical_Potential_ev -2.786

PM7_Electronigativity_ev 2.786

PM7_Back_Donation_Energy_ev -0.54825

PM7_Electrophilicity_ev 1.7696753305973552

OPENEYE_Name 4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]benzoate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=O)[O-]

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

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)/p-1/fC27H19N4O3/h28-30H/q-1

InChI_3D 1S/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)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,25,26,27,29,30,31,28,32,33,34/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:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;s19;;s20d21;s22s25;s23s27;s24s27;s26;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s31;/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;7.5641,10.1606,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.6967,10.6583,0;8.4288,10.6629,0;5.8427,6.1456,0;-.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;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;

Duplicates CHEMBL106786_p0_t1;CHEMBL106786_p7_t1;CHEMBL1204327_m2_p0_t1;CHEMBL1204327_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.sdf

Formula	C₂₇H₁₉N₄O₃
MW	447.47
InChIKey	LIEOYHCBHISIDW-FAQLZSOINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	6.6928
PSA	103.35
MR	134.473
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.25901
PM7_Total_Energy_ev	-5203.94956
PM7_Electronic_Energy_ev	-42354.125
PM7_Dipole_Debye	44.60724
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.979
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	453.93
PM7_COSMO_Volue_cubic_ang	514.21
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	4.979
PM7_Energy_Gap_ev	4.386
PM7_Global_Hardness_ev	2.193
PM7_Global_Softness_ev	0.45599635202918376
PM7_Chemical_Potential_ev	-2.786
PM7_Electronigativity_ev	2.786
PM7_Back_Donation_Energy_ev	-0.54825
PM7_Electrophilicity_ev	1.7696753305973552
OPENEYE_Name	4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]benzoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=O)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
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)/p-1/fC27H19N4O3/h28-30H/q-1
InChI_3D	1S/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)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,25,26,27,29,30,31,28,32,33,34/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:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;s19;;s20d21;s22s25;s23s27;s24s27;s26;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s31;/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;7.5641,10.1606,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.6967,10.6583,0;8.4288,10.6629,0;5.8427,6.1456,0;-.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;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;
Duplicates	CHEMBL106786_p0_t1;CHEMBL106786_p7_t1;CHEMBL1204327_m2_p0_t1;CHEMBL1204327_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t1.sdf