CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190638_p0 (2532885)

Formula C₃₃H₃₄N₄O₅

MW 566.66

InChIKey DMECAROQLYYCNA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.13

logP 4.529

PSA 87.08

MR 165.392

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.80853

PM7_Total_Energy_ev -6729.32239

PM7_Electronic_Energy_ev -62846.75265

PM7_Dipole_Debye 8.3329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 598.49

PM7_COSMO_Volue_cubic_ang 677.96

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.331601065203357

OPENEYE_Name 2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]acetamide

SMILES C(#Cc1c(nc(n1C)NC(=O)CN2Cc3cc(c(cc3CC2)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)CN1CCc2c(C1)cc(c(c2)OC)OC

InChI 1/C33H34N4O5/c1-36-28(15-8-22-6-11-26(39-2)12-7-22)32(23-9-13-27(40-3)14-10-23)35-33(36)34-31(38)21-37-17-16-24-18-29(41-4)30(42-5)19-25(24)20-37/h6-7,9-14,18-19H,16-17,20-21H2,1-5H3,(H,34,35,38)/f/h34H

InChI_3D 1S/C33H34N4O5/c1-36-28(15-8-22-6-11-26(39-2)12-7-22)32(23-9-13-27(40-3)14-10-23)35-33(36)34-31(38)21-37-17-16-24-18-29(41-4)30(42-5)19-25(24)20-37/h6-7,9-14,18-19H,16-17,20-21H2,1-5H3,(H,34,35,38)

AuxInfo 1/1/N:28,29,30,31,32,3,4,1,5,6,7,8,9,10,2,25,27,11,12,26,33,13,15,16,17,18,19,14,20,21,24,22,23,37,34,35,36,38,39,40,41,42/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;s1s3d4;s2;s5d6;d11;d12s16;s7d8;s9d10;s11;s12d20;d14s15;;;s16;s17;s25;;;;;;s24;s22d23;s14s23s28;s26s27s33;s23s24;d24;s18s29;s19s30;s20s31;s21s32;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:10.3215,3.9732,0;9.3274,4.0813,0;11.904,4.6736,0;11.7164,2.9488,0;7.6648,6.7806,0;9.246,6.0665,0;12.9033,4.565,0;12.7157,2.8401,0;8.0785,7.6967,0;9.6597,6.9826,0;.8707,-.4993,0;.8707,1.5185,0;11.3156,3.865,0;8.3332,4.1894,0;8.2506,5.9701,0;1.7371,0,0;1.7414,1.0089,0;13.3143,3.6476,0;9.0781,7.8023,0;;0,1.0089,0;7.839,5.0588,0;6.7477,3.859,0;5.2222,1.9921,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.869,2.4678,0;14.8991,4.3464,0;8.9062,9.5258,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;6.8587,4.8545,0;7.6635,3.4465,0;3.4848,1.0014,0;5.2275,2.9921,0;6.0855,1.4875,0;14.3084,3.5395,0;9.4897,8.7137,0;-.8653,-.5013,0;-.8675,1.5063,0;11.7017,5.1309,0;11.4205,2.5458,0;7.1673,6.7303,0;9.5371,5.66,0;13.1975,4.9693,0;12.9161,2.382,0;7.7856,8.1019,0;10.1574,7.0307,0;.8712,-.9993,0;.8707,2.0185,0;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;8.3583,2.5706,0;7.3797,2.3651,0;7.9717,1.9785,0;14.4957,4.6418,0;15.3025,4.051,0;15.1945,4.7498,0;8.5002,9.2341,0;9.3123,9.8176,0;8.6145,9.9319,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7958,3.2444,0;

Duplicates CHEMBL5190638_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.sdf

Formula	C₃₃H₃₄N₄O₅
MW	566.66
InChIKey	DMECAROQLYYCNA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.13
logP	4.529
PSA	87.08
MR	165.392
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.80853
PM7_Total_Energy_ev	-6729.32239
PM7_Electronic_Energy_ev	-62846.75265
PM7_Dipole_Debye	8.3329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	598.49
PM7_COSMO_Volue_cubic_ang	677.96
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.331601065203357
OPENEYE_Name	2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]acetamide
SMILES	C(#Cc1c(nc(n1C)NC(=O)CN2Cc3cc(c(cc3CC2)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)CN1CCc2c(C1)cc(c(c2)OC)OC
InChI	1/C33H34N4O5/c1-36-28(15-8-22-6-11-26(39-2)12-7-22)32(23-9-13-27(40-3)14-10-23)35-33(36)34-31(38)21-37-17-16-24-18-29(41-4)30(42-5)19-25(24)20-37/h6-7,9-14,18-19H,16-17,20-21H2,1-5H3,(H,34,35,38)/f/h34H
InChI_3D	1S/C33H34N4O5/c1-36-28(15-8-22-6-11-26(39-2)12-7-22)32(23-9-13-27(40-3)14-10-23)35-33(36)34-31(38)21-37-17-16-24-18-29(41-4)30(42-5)19-25(24)20-37/h6-7,9-14,18-19H,16-17,20-21H2,1-5H3,(H,34,35,38)
AuxInfo	1/1/N:28,29,30,31,32,3,4,1,5,6,7,8,9,10,2,25,27,11,12,26,33,13,15,16,17,18,19,14,20,21,24,22,23,37,34,35,36,38,39,40,41,42/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;s1s3d4;s2;s5d6;d11;d12s16;s7d8;s9d10;s11;s12d20;d14s15;;;s16;s17;s25;;;;;;s24;s22d23;s14s23s28;s26s27s33;s23s24;d24;s18s29;s19s30;s20s31;s21s32;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:10.3215,3.9732,0;9.3274,4.0813,0;11.904,4.6736,0;11.7164,2.9488,0;7.6648,6.7806,0;9.246,6.0665,0;12.9033,4.565,0;12.7157,2.8401,0;8.0785,7.6967,0;9.6597,6.9826,0;.8707,-.4993,0;.8707,1.5185,0;11.3156,3.865,0;8.3332,4.1894,0;8.2506,5.9701,0;1.7371,0,0;1.7414,1.0089,0;13.3143,3.6476,0;9.0781,7.8023,0;;0,1.0089,0;7.839,5.0588,0;6.7477,3.859,0;5.2222,1.9921,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.869,2.4678,0;14.8991,4.3464,0;8.9062,9.5258,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;6.8587,4.8545,0;7.6635,3.4465,0;3.4848,1.0014,0;5.2275,2.9921,0;6.0855,1.4875,0;14.3084,3.5395,0;9.4897,8.7137,0;-.8653,-.5013,0;-.8675,1.5063,0;11.7017,5.1309,0;11.4205,2.5458,0;7.1673,6.7303,0;9.5371,5.66,0;13.1975,4.9693,0;12.9161,2.382,0;7.7856,8.1019,0;10.1574,7.0307,0;.8712,-.9993,0;.8707,2.0185,0;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;8.3583,2.5706,0;7.3797,2.3651,0;7.9717,1.9785,0;14.4957,4.6418,0;15.3025,4.051,0;15.1945,4.7498,0;8.5002,9.2341,0;9.3123,9.8176,0;8.6145,9.9319,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7958,3.2444,0;
Duplicates	CHEMBL5190638_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p0.sdf