CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106786_p0_t0 (7194)

Formula C₂₇H₂₀N₄O₃

MW 448.48

InChIKey LIEOYHCBHISIDW-MMUUCWGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 6.0417

PSA 106.58

MR 133.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.5539

PM7_Total_Energy_ev -5216.66713

PM7_Electronic_Energy_ev -42854.43025

PM7_Dipole_Debye 5.07034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 454.72

PM7_COSMO_Volue_cubic_ang 513.33

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.728801185770751

OPENEYE_Name 4-[[4-(10~{H}-acridin-9-ylideneamino)phenyl]carbamoylamino]benzoic acid

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)C(=O)O)c5ccccc5[nH]2

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)N=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/h29-32H

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:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/F:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,34,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/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;s34;/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;6.6954,11.1583,0;

Duplicates CHEMBL106786_p0_t0;CHEMBL1204327_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.sdf

Formula	C₂₇H₂₀N₄O₃
MW	448.48
InChIKey	LIEOYHCBHISIDW-MMUUCWGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	6.0417
PSA	106.58
MR	133.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.5539
PM7_Total_Energy_ev	-5216.66713
PM7_Electronic_Energy_ev	-42854.43025
PM7_Dipole_Debye	5.07034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	454.72
PM7_COSMO_Volue_cubic_ang	513.33
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.728801185770751
OPENEYE_Name	4-[[4-(10~{H}-acridin-9-ylideneamino)phenyl]carbamoylamino]benzoic acid
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)C(=O)O)c5ccccc5[nH]2
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)N=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/h29-32H
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:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/F:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,19,20,23,24,17,18,21,22,25,26,27,28,30,31,29,34,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/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;s34;/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;6.6954,11.1583,0;
Duplicates	CHEMBL106786_p0_t0;CHEMBL1204327_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106786_p0_t0.sdf