CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106873 (7294)

Formula C₃₀H₂₆N₄O₃

MW 490.56

InChIKey ZYIRVXYGEJDNHP-GVDDSPQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

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 4.59

logP 7.4019

PSA 103.35

MR 148.673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.89132

PM7_Total_Energy_ev -5665.9534

PM7_Electronic_Energy_ev -48466.9961

PM7_Dipole_Debye 5.53968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 514.49

PM7_COSMO_Volue_cubic_ang 583.34

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 3.6485706278026906

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

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

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

InChI 1/C30H26N4O3/c35-28(36)11-5-6-20-12-14-22(15-13-20)32-30(37)33-23-18-16-21(17-19-23)31-29-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)29/h1-4,7-10,12-19H,5-6,11H2,(H,31,34)(H,35,36)(H2,32,33,37)/f/h31-33,35H

InChI_3D 1S/C30H26N4O3/c35-28(36)11-5-6-20-12-14-22(15-13-20)32-30(37)33-23-18-16-21(17-19-23)31-29-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)29/h1-4,7-10,12-19H,5-6,11H2,(H,31,34)(H,35,36)(H2,32,33,37)

AuxInfo 1/1/N:1,2,3,4,30,28,5,6,9,10,29,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,26,25,27,32,33,34,31,35,37,36/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)(35,36)/F:1,2,3,4,30,28,5,6,9,10,29,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,26,25,27,32,33,34,31,37,35,36/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19;s26;s28s29;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;s29;s29;s30;s30;s32;s33;s34;s37;/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;7.5561,13.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;7.5587,12.1606,0;7.5614,11.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4207,13.6629,0;5.8427,6.1456,0;6.6887,13.6583,0;-.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;8.0587,12.1619,0;7.0587,12.1593,0;7.0614,11.1593,0;8.0614,11.1619,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;6.6874,14.1583,0;

Duplicates CHEMBL106873

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.sdf

Formula	C₃₀H₂₆N₄O₃
MW	490.56
InChIKey	ZYIRVXYGEJDNHP-GVDDSPQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
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	4.59
logP	7.4019
PSA	103.35
MR	148.673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.89132
PM7_Total_Energy_ev	-5665.9534
PM7_Electronic_Energy_ev	-48466.9961
PM7_Dipole_Debye	5.53968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	514.49
PM7_COSMO_Volue_cubic_ang	583.34
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	3.6485706278026906
OPENEYE_Name	4-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]butanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCCC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)CCCC(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C30H26N4O3/c35-28(36)11-5-6-20-12-14-22(15-13-20)32-30(37)33-23-18-16-21(17-19-23)31-29-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)29/h1-4,7-10,12-19H,5-6,11H2,(H,31,34)(H,35,36)(H2,32,33,37)/f/h31-33,35H
InChI_3D	1S/C30H26N4O3/c35-28(36)11-5-6-20-12-14-22(15-13-20)32-30(37)33-23-18-16-21(17-19-23)31-29-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)29/h1-4,7-10,12-19H,5-6,11H2,(H,31,34)(H,35,36)(H2,32,33,37)
AuxInfo	1/1/N:1,2,3,4,30,28,5,6,9,10,29,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,26,25,27,32,33,34,31,35,37,36/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)(35,36)/F:1,2,3,4,30,28,5,6,9,10,29,7,8,11,12,13,14,15,16,19,22,23,24,17,18,20,21,26,25,27,32,33,34,31,37,35,36/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19;s26;s28s29;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;s29;s29;s30;s30;s32;s33;s34;s37;/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;7.5561,13.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;7.5587,12.1606,0;7.5614,11.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4207,13.6629,0;5.8427,6.1456,0;6.6887,13.6583,0;-.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;8.0587,12.1619,0;7.0587,12.1593,0;7.0614,11.1593,0;8.0614,11.1619,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;6.6874,14.1583,0;
Duplicates	CHEMBL106873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106873.sdf