CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186816_p0 (2528678)

Formula C₂₆H₂₆N₄O₂

MW 426.52

InChIKey DANCDVDXOGAIEP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.6985

PSA 59.27

MR 131.666

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.48867

PM7_Total_Energy_ev -4879.64303

PM7_Electronic_Energy_ev -41010.03123

PM7_Dipole_Debye 6.28361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 454.42

PM7_COSMO_Volue_cubic_ang 509.18

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.5865501444896886

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

SMILES c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)C(=O)Nc4ccc5c(c4)n(c(=O)n5C)C

Canonical_SMILES O=C(c1ccc(cc1)CN1CCc2c(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)/f/h27H

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)

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:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;.8707,1.5185,0;6.0929,1.4901,0;5.2335,2.9972,0;9.5894,6.4866,0;8.718,5.9846,0;9.5759,4.475,0;6.9686,2.988,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;10.454,5.9729,0;10.4472,4.9658,0;8.7112,4.9788,0;12.0004,5.4588,0;7.8372,3.4834,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;11.7293,7.2263,0;11.7054,3.6949,0;4.3535,1.4968,0;11.4139,6.2774,0;11.4029,4.648,0;3.4848,1.0014,0;7.8426,4.4834,0;13.0003,5.4522,0;8.7006,2.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;.8707,2.0185,0;6.0917,.9901,0;4.8025,3.2508,0;9.5928,6.9866,0;8.286,6.2362,0;9.5722,3.9751,0;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;11.2548,7.3841,0;12.2038,7.0686,0;11.887,7.7008,0;12.182,3.8462,0;11.2289,3.5436,0;11.8567,3.2183,0;4.6012,1.0624,0;4.1058,1.9311,0;7.4109,4.7357,0;

Duplicates CHEMBL5186816_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.sdf

Formula	C₂₆H₂₆N₄O₂
MW	426.52
InChIKey	DANCDVDXOGAIEP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.6985
PSA	59.27
MR	131.666
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.48867
PM7_Total_Energy_ev	-4879.64303
PM7_Electronic_Energy_ev	-41010.03123
PM7_Dipole_Debye	6.28361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	454.42
PM7_COSMO_Volue_cubic_ang	509.18
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.5865501444896886
OPENEYE_Name	4-[[(2~{S})-3,4-dihydro-1~{H}-isoquinolin-2-yl]methyl]-~{N}-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)benzamide
SMILES	c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)C(=O)Nc4ccc5c(c4)n(c(=O)n5C)C
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCc2c(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)/f/h27H
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)
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:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;.8707,1.5185,0;6.0929,1.4901,0;5.2335,2.9972,0;9.5894,6.4866,0;8.718,5.9846,0;9.5759,4.475,0;6.9686,2.988,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;10.454,5.9729,0;10.4472,4.9658,0;8.7112,4.9788,0;12.0004,5.4588,0;7.8372,3.4834,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;11.7293,7.2263,0;11.7054,3.6949,0;4.3535,1.4968,0;11.4139,6.2774,0;11.4029,4.648,0;3.4848,1.0014,0;7.8426,4.4834,0;13.0003,5.4522,0;8.7006,2.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;.8707,2.0185,0;6.0917,.9901,0;4.8025,3.2508,0;9.5928,6.9866,0;8.286,6.2362,0;9.5722,3.9751,0;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;11.2548,7.3841,0;12.2038,7.0686,0;11.887,7.7008,0;12.182,3.8462,0;11.2289,3.5436,0;11.8567,3.2183,0;4.6012,1.0624,0;4.1058,1.9311,0;7.4109,4.7357,0;
Duplicates	CHEMBL5186816_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186816_p0.sdf