CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186816_p7 (2528679)

Formula C₂₆H₂₇N₄O₂

MW 427.53

InChIKey DANCDVDXOGAIEP-QMXAVWFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.67

logP 3.9127

PSA 60.47

MR 132.629

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.11842

PM7_Total_Energy_ev -4886.86391

PM7_Electronic_Energy_ev -41422.09074

PM7_Dipole_Debye 26.59123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -4.177

PM7_COSMO_Area_square_ang 455.66

PM7_COSMO_Volue_cubic_ang 511.67

PM7_Electron_Affinity_ev 4.177

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 5.66

PM7_Global_Hardness_ev 2.83

PM7_Global_Softness_ev 0.35335689045936397

PM7_Chemical_Potential_ev -7.007

PM7_Electronigativity_ev 7.007

PM7_Back_Donation_Energy_ev -0.7075

PM7_Electrophilicity_ev 8.674566961130742

OPENEYE_Name ~{N}-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)-4-[[(2~{S})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]benzamide

SMILES c1ccc2c(c1)CC[NH+](C2)Cc3ccc(cc3)C(=O)Nc4ccc5c(c4)n(c(=O)n5C)C

Canonical_SMILES O=C(c1ccc(cc1)C[N@@H+]1CCc2c(C1)cccc2)Nc1ccc2c(c1)n(C)c(=O)n2C

InChI 1/C26H26N4O2/c1-28-23-12-11-22(15-24(23)29(2)26(28)32)27-25(31)20-9-7-18(8-10-20)16-30-14-13-19-5-3-4-6-21(19)17-30/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,31)/p+1/fC26H27N4O2/h27,30H/q+1

InChI_3D 1S/C26H26N4O2/c1-28-23-12-11-22(15-24(23)29(2)26(28)32)27-25(31)20-9-7-18(8-10-20)16-30-14-13-19-5-3-4-6-21(19)17-30/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,31)/p+1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,3,4,10,9,21,23,11,26,22,15,13,12,14,18,16,17,20,19,30,27,28,29,32,31/E:(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;d5;d6s13;s7d8;s9;s11d16;s10d11;;s12;s13;s14;s21;;;s15;s16s19s24;s17s19s25;s22s23s26;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s29;/rC:;0,1.0089,0;5.7791,4.6975,0;4.1521,5.3002,0;.8707,-.4993,0;.8707,1.5185,0;5.4299,3.7549,0;3.8029,4.3576,0;6.5394,9.2224,0;6.1859,8.2809,0;4.5569,8.8816,0;5.1384,5.4654,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;5.8918,9.9918,0;4.8993,9.8212,0;5.1947,8.1105,0;5.1329,11.4339,0;5.4857,6.4031,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.921,11.4542,0;3.4405,10.8558,0;4.0927,2.6424,0;6.0361,10.9885,0;4.4302,10.7124,0;3.4848,1.0014,0;4.8473,7.1728,0;4.9636,12.4195,0;6.4715,6.5711,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2718,4.7823,0;3.8334,5.6855,0;.8712,-.9993,0;.8707,2.0185,0;5.7502,3.371,0;3.3098,4.275,0;7.0322,9.3071,0;6.5046,7.8956,0;4.0642,8.7966,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;7.1539,11.0117,0;6.6881,11.8967,0;7.3635,11.687,0;3.5122,11.3506,0;3.3689,10.361,0;2.9457,10.9275,0;4.5615,2.4687,0;3.6238,2.8161,0;4.3544,7.0888,0;3.9768,.9121,0;

Duplicates CHEMBL5186816_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.sdf

Formula	C₂₆H₂₇N₄O₂
MW	427.53
InChIKey	DANCDVDXOGAIEP-QMXAVWFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.67
logP	3.9127
PSA	60.47
MR	132.629
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.11842
PM7_Total_Energy_ev	-4886.86391
PM7_Electronic_Energy_ev	-41422.09074
PM7_Dipole_Debye	26.59123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-4.177
PM7_COSMO_Area_square_ang	455.66
PM7_COSMO_Volue_cubic_ang	511.67
PM7_Electron_Affinity_ev	4.177
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	5.66
PM7_Global_Hardness_ev	2.83
PM7_Global_Softness_ev	0.35335689045936397
PM7_Chemical_Potential_ev	-7.007
PM7_Electronigativity_ev	7.007
PM7_Back_Donation_Energy_ev	-0.7075
PM7_Electrophilicity_ev	8.674566961130742
OPENEYE_Name	~{N}-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)-4-[[(2~{S})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]benzamide
SMILES	c1ccc2c(c1)CC[NH+](C2)Cc3ccc(cc3)C(=O)Nc4ccc5c(c4)n(c(=O)n5C)C
Canonical_SMILES	O=C(c1ccc(cc1)C[N@@H+]1CCc2c(C1)cccc2)Nc1ccc2c(c1)n(C)c(=O)n2C
InChI	1/C26H26N4O2/c1-28-23-12-11-22(15-24(23)29(2)26(28)32)27-25(31)20-9-7-18(8-10-20)16-30-14-13-19-5-3-4-6-21(19)17-30/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,31)/p+1/fC26H27N4O2/h27,30H/q+1
InChI_3D	1S/C26H26N4O2/c1-28-23-12-11-22(15-24(23)29(2)26(28)32)27-25(31)20-9-7-18(8-10-20)16-30-14-13-19-5-3-4-6-21(19)17-30/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,31)/p+1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,3,4,10,9,21,23,11,26,22,15,13,12,14,18,16,17,20,19,30,27,28,29,32,31/E:(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;d5;d6s13;s7d8;s9;s11d16;s10d11;;s12;s13;s14;s21;;;s15;s16s19s24;s17s19s25;s22s23s26;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s29;/rC:;0,1.0089,0;5.7791,4.6975,0;4.1521,5.3002,0;.8707,-.4993,0;.8707,1.5185,0;5.4299,3.7549,0;3.8029,4.3576,0;6.5394,9.2224,0;6.1859,8.2809,0;4.5569,8.8816,0;5.1384,5.4654,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;5.8918,9.9918,0;4.8993,9.8212,0;5.1947,8.1105,0;5.1329,11.4339,0;5.4857,6.4031,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.921,11.4542,0;3.4405,10.8558,0;4.0927,2.6424,0;6.0361,10.9885,0;4.4302,10.7124,0;3.4848,1.0014,0;4.8473,7.1728,0;4.9636,12.4195,0;6.4715,6.5711,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2718,4.7823,0;3.8334,5.6855,0;.8712,-.9993,0;.8707,2.0185,0;5.7502,3.371,0;3.3098,4.275,0;7.0322,9.3071,0;6.5046,7.8956,0;4.0642,8.7966,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;7.1539,11.0117,0;6.6881,11.8967,0;7.3635,11.687,0;3.5122,11.3506,0;3.3689,10.361,0;2.9457,10.9275,0;4.5615,2.4687,0;3.6238,2.8161,0;4.3544,7.0888,0;3.9768,.9121,0;
Duplicates	CHEMBL5186816_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p7.sdf