CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106725_t1 (7127)

Formula C₂₄H₁₉N₄O₂

MW 395.44

InChIKey RYMXOKJNCFAIJB-LVCOCSAMNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.4882

PSA 90.9

MR 119.603

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.95187

PM7_Total_Energy_ev -4540.1143

PM7_Electronic_Energy_ev -37339.56987

PM7_Dipole_Debye 29.43712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.697

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 407.72

PM7_COSMO_Volue_cubic_ang 461.54

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 4.697

PM7_Energy_Gap_ev 4.648

PM7_Global_Hardness_ev 2.324

PM7_Global_Softness_ev 0.43029259896729777

PM7_Chemical_Potential_ev -2.373

PM7_Electronigativity_ev 2.373

PM7_Back_Donation_Energy_ev -0.581

PM7_Electrophilicity_ev 1.2115165662650602

OPENEYE_Name 4-[6-(acridin-9-ylamino)-1~{H}-benzimidazol-2-yl]butanoate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc5c(c4)[nH]c(n5)CCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCc1nc2c([nH]1)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)/p-1/fC24H19N4O2/h25,28H/q-1

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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOO-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s11;s9d16;s10d11;s12d13;;;s20;s21;s22s23;s14d15;s16s20;s17d20;s18s19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s26;s28;/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;5.846,3.1352,0;4.9807,2.6326,0;4.1041,4.1414,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.9781,4.639,0;5.8501,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;6.1894,5.729,0;8.19,9.1928,0;6.6895,6.595,0;7.6898,8.3268,0;7.1897,7.4609,0;2.6038,-1.5046,0;5.1879,5.6239,0;6.5988,4.8088,0;2.5965,2.2567,0;9.19,9.1926,0;7.6902,10.0589,0;-.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;6.2788,2.8848,0;4.9812,2.1326,0;3.6712,4.3915,0;6.2566,6.845,0;7.1225,6.3449,0;8.1228,8.0768,0;7.2569,8.5769,0;6.7567,7.711,0;7.6227,7.2108,0;4.8534,5.9955,0;2.1628,2.5055,0;

Duplicates CHEMBL106725_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.sdf

Formula	C₂₄H₁₉N₄O₂
MW	395.44
InChIKey	RYMXOKJNCFAIJB-LVCOCSAMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.4882
PSA	90.9
MR	119.603
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.95187
PM7_Total_Energy_ev	-4540.1143
PM7_Electronic_Energy_ev	-37339.56987
PM7_Dipole_Debye	29.43712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.697
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	407.72
PM7_COSMO_Volue_cubic_ang	461.54
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	4.697
PM7_Energy_Gap_ev	4.648
PM7_Global_Hardness_ev	2.324
PM7_Global_Softness_ev	0.43029259896729777
PM7_Chemical_Potential_ev	-2.373
PM7_Electronigativity_ev	2.373
PM7_Back_Donation_Energy_ev	-0.581
PM7_Electrophilicity_ev	1.2115165662650602
OPENEYE_Name	4-[6-(acridin-9-ylamino)-1~{H}-benzimidazol-2-yl]butanoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc5c(c4)[nH]c(n5)CCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCc1nc2c([nH]1)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)/p-1/fC24H19N4O2/h25,28H/q-1
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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOO-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s11;s9d16;s10d11;s12d13;;;s20;s21;s22s23;s14d15;s16s20;s17d20;s18s19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s26;s28;/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;5.846,3.1352,0;4.9807,2.6326,0;4.1041,4.1414,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.9781,4.639,0;5.8501,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;6.1894,5.729,0;8.19,9.1928,0;6.6895,6.595,0;7.6898,8.3268,0;7.1897,7.4609,0;2.6038,-1.5046,0;5.1879,5.6239,0;6.5988,4.8088,0;2.5965,2.2567,0;9.19,9.1926,0;7.6902,10.0589,0;-.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;6.2788,2.8848,0;4.9812,2.1326,0;3.6712,4.3915,0;6.2566,6.845,0;7.1225,6.3449,0;8.1228,8.0768,0;7.2569,8.5769,0;6.7567,7.711,0;7.6227,7.2108,0;4.8534,5.9955,0;2.1628,2.5055,0;
Duplicates	CHEMBL106725_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106725_t1.sdf