CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194853 (2537501)

Formula C₂₆H₂₀N₄O₂

MW 420.47

InChIKey RLZFNFXVGCTDLL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.9436

PSA 75.82

MR 127.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.52971

PM7_Total_Energy_ev -4796.7087

PM7_Electronic_Energy_ev -40193.76344

PM7_Dipole_Debye 6.55533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 436.81

PM7_COSMO_Volue_cubic_ang 481.58

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 2.8363582815455284

OPENEYE_Name 3-(6-methoxy-1~{H}-benzimidazol-2-yl)-1-(4-methoxyphenyl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)OC)c5nc6ccc(cc6[nH]5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)c1nc2c([nH]1)cc(cc2)OC

InChI 1/C26H20N4O2/c1-31-16-9-7-15(8-10-16)24-25-19(18-5-3-4-6-20(18)27-25)14-23(28-24)26-29-21-12-11-17(32-2)13-22(21)30-26/h3-14,27H,1-2H3,(H,29,30)/f/h30H

InChI_3D 1S/C26H20N4O2/c1-31-16-9-7-15(8-10-16)24-25-19(18-5-3-4-6-20(18)27-25)14-23(28-24)26-29-21-12-11-17(32-2)13-22(21)30-26/h3-14,27H,1-2H3,(H,29,30)

AuxInfo 1/1/N:25,26,1,2,3,7,4,5,8,9,10,6,12,11,15,20,21,13,14,17,16,18,22,23,19,24,29,28,27,30,31,32/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;;d3;d11s13;s4d5;s6;d7s13;s12d16;s14;s8d9;s10d12;s11;s15d19;s22;;;s16d24;d22s23;s17s19;s18s24;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;7.3385,-1.8714,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;7.5486,-2.8498,0;3.3258,-.2052,0;5.8427,-3.2164,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;6.3888,-1.558,0;1.3429,1.4971,0;5.64,-2.2314,0;2.9705,1.497,0;4.877,4.5682,0;6.8007,-3.5223,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;4.5157,6.2621,0;6.2692,-5.1707,0;5.9799,-.6377,0;4.6201,.9615,0;2.1552,2.0893,0;4.7683,-1.7271,0;5.1854,5.5195,0;7.0108,-4.4999,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;7.7105,-1.5373,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;8.0243,-3.0039,0;3.1701,-.6803,0;5.4709,-3.5507,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;5.9338,-4.7999,0;6.6046,-5.5416,0;5.8984,-5.5061,0;2.1548,2.5893,0;4.3114,-1.9302,0;

Duplicates CHEMBL5194853

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.sdf

Formula	C₂₆H₂₀N₄O₂
MW	420.47
InChIKey	RLZFNFXVGCTDLL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.9436
PSA	75.82
MR	127.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.52971
PM7_Total_Energy_ev	-4796.7087
PM7_Electronic_Energy_ev	-40193.76344
PM7_Dipole_Debye	6.55533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	436.81
PM7_COSMO_Volue_cubic_ang	481.58
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	2.8363582815455284
OPENEYE_Name	3-(6-methoxy-1~{H}-benzimidazol-2-yl)-1-(4-methoxyphenyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)OC)c5nc6ccc(cc6[nH]5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)c1nc2c([nH]1)cc(cc2)OC
InChI	1/C26H20N4O2/c1-31-16-9-7-15(8-10-16)24-25-19(18-5-3-4-6-20(18)27-25)14-23(28-24)26-29-21-12-11-17(32-2)13-22(21)30-26/h3-14,27H,1-2H3,(H,29,30)/f/h30H
InChI_3D	1S/C26H20N4O2/c1-31-16-9-7-15(8-10-16)24-25-19(18-5-3-4-6-20(18)27-25)14-23(28-24)26-29-21-12-11-17(32-2)13-22(21)30-26/h3-14,27H,1-2H3,(H,29,30)
AuxInfo	1/1/N:25,26,1,2,3,7,4,5,8,9,10,6,12,11,15,20,21,13,14,17,16,18,22,23,19,24,29,28,27,30,31,32/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;;d3;d11s13;s4d5;s6;d7s13;s12d16;s14;s8d9;s10d12;s11;s15d19;s22;;;s16d24;d22s23;s17s19;s18s24;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;7.3385,-1.8714,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;7.5486,-2.8498,0;3.3258,-.2052,0;5.8427,-3.2164,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;6.3888,-1.558,0;1.3429,1.4971,0;5.64,-2.2314,0;2.9705,1.497,0;4.877,4.5682,0;6.8007,-3.5223,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;4.5157,6.2621,0;6.2692,-5.1707,0;5.9799,-.6377,0;4.6201,.9615,0;2.1552,2.0893,0;4.7683,-1.7271,0;5.1854,5.5195,0;7.0108,-4.4999,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;7.7105,-1.5373,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;8.0243,-3.0039,0;3.1701,-.6803,0;5.4709,-3.5507,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;5.9338,-4.7999,0;6.6046,-5.5416,0;5.8984,-5.5061,0;2.1548,2.5893,0;4.3114,-1.9302,0;
Duplicates	CHEMBL5194853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194853.sdf