CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106725_t0 (7126)

Formula C₂₄H₂₀N₄O₂

MW 396.45

InChIKey RYMXOKJNCFAIJB-WDHVMHCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.4882

PSA 90.9

MR 119.603

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.91719

PM7_Total_Energy_ev -4552.01119

PM7_Electronic_Energy_ev -37677.15927

PM7_Dipole_Debye 5.58505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 409.81

PM7_COSMO_Volue_cubic_ang 465.55

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 3.5951305868045

OPENEYE_Name 4-[5-(acridin-9-ylamino)-1~{H}-benzimidazol-2-yl]butanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc5c(c4)nc([nH]5)CCCC(=O)O

Canonical_SMILES OC(=O)CCCc1[nH]c2c(n1)cc(cc2)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H20N4O2/c29-23(30)11-5-10-22-27-20-13-12-15(14-21(20)28-22)25-24-16-6-1-3-8-18(16)26-19-9-4-2-7-17(19)24/h1-4,6-9,12-14H,5,10-11H2,(H,25,26)(H,27,28)(H,29,30)/f/h25,27,29H

InChI_3D 1S/C24H20N4O2/c29-23(30)11-5-10-22-27-20-13-12-15(14-21(20)28-22)25-24-16-6-1-3-8-18(16)26-19-9-4-2-7-17(19)24/h1-4,6-9,12-14H,5,10-11H2,(H,25,26)(H,27,28)(H,29,30)

AuxInfo 1/1/N:1,2,3,4,24,5,6,7,8,22,23,10,9,11,18,12,13,14,15,17,16,20,21,19,28,25,27,26,29,30/E:(1,2)(3,4)(6,7)(8,9)(16,17)(18,19)(29,30)/F:1,2,3,4,24,5,6,7,8,22,23,10,9,11,18,12,13,14,15,17,16,20,21,19,28,25,27,26,30,29/E:(1,2)(3,4)(6,7)(8,9)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s11;s9d16;s10d11;s12d13;;;s20;s21;s22s23;s14d15;s16d20;s17s20;s18s19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9758,4.6505,0;4.1084,4.1415,0;4.9784,2.6389,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8457,3.1366,0;5.8444,4.1437,0;4.1097,3.1357,0;2.6012,.5067,0;7.3949,3.6421,0;11.3949,3.6474,0;8.3949,3.6434,0;10.3949,3.6461,0;9.3949,3.6448,0;2.6038,-1.5046,0;6.8039,2.8266,0;6.8019,4.456,0;2.5965,2.2567,0;11.896,2.7821,0;11.8937,4.5141,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;4.9752,5.1505,0;3.6744,4.3897,0;4.9787,2.1389,0;8.3942,4.1434,0;8.3955,3.1434,0;10.3955,3.1461,0;10.3942,4.1461,0;9.3942,4.1448,0;9.3955,3.1448,0;6.9558,4.9317,0;2.1628,2.5055,0;12.3937,4.5148,0;

Duplicates CHEMBL106725_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.sdf

Formula	C₂₄H₂₀N₄O₂
MW	396.45
InChIKey	RYMXOKJNCFAIJB-WDHVMHCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.4882
PSA	90.9
MR	119.603
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.91719
PM7_Total_Energy_ev	-4552.01119
PM7_Electronic_Energy_ev	-37677.15927
PM7_Dipole_Debye	5.58505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	409.81
PM7_COSMO_Volue_cubic_ang	465.55
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	3.5951305868045
OPENEYE_Name	4-[5-(acridin-9-ylamino)-1~{H}-benzimidazol-2-yl]butanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc5c(c4)nc([nH]5)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCc1[nH]c2c(n1)cc(cc2)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H20N4O2/c29-23(30)11-5-10-22-27-20-13-12-15(14-21(20)28-22)25-24-16-6-1-3-8-18(16)26-19-9-4-2-7-17(19)24/h1-4,6-9,12-14H,5,10-11H2,(H,25,26)(H,27,28)(H,29,30)/f/h25,27,29H
InChI_3D	1S/C24H20N4O2/c29-23(30)11-5-10-22-27-20-13-12-15(14-21(20)28-22)25-24-16-6-1-3-8-18(16)26-19-9-4-2-7-17(19)24/h1-4,6-9,12-14H,5,10-11H2,(H,25,26)(H,27,28)(H,29,30)
AuxInfo	1/1/N:1,2,3,4,24,5,6,7,8,22,23,10,9,11,18,12,13,14,15,17,16,20,21,19,28,25,27,26,29,30/E:(1,2)(3,4)(6,7)(8,9)(16,17)(18,19)(29,30)/F:1,2,3,4,24,5,6,7,8,22,23,10,9,11,18,12,13,14,15,17,16,20,21,19,28,25,27,26,30,29/E:(1,2)(3,4)(6,7)(8,9)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s11;s9d16;s10d11;s12d13;;;s20;s21;s22s23;s14d15;s16d20;s17s20;s18s19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9758,4.6505,0;4.1084,4.1415,0;4.9784,2.6389,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8457,3.1366,0;5.8444,4.1437,0;4.1097,3.1357,0;2.6012,.5067,0;7.3949,3.6421,0;11.3949,3.6474,0;8.3949,3.6434,0;10.3949,3.6461,0;9.3949,3.6448,0;2.6038,-1.5046,0;6.8039,2.8266,0;6.8019,4.456,0;2.5965,2.2567,0;11.896,2.7821,0;11.8937,4.5141,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;4.9752,5.1505,0;3.6744,4.3897,0;4.9787,2.1389,0;8.3942,4.1434,0;8.3955,3.1434,0;10.3955,3.1461,0;10.3942,4.1461,0;9.3942,4.1448,0;9.3955,3.1448,0;6.9558,4.9317,0;2.1628,2.5055,0;12.3937,4.5148,0;
Duplicates	CHEMBL106725_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t0.sdf