CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190638_p7 (2532886)

Formula C₃₃H₃₅N₄O₅

MW 567.66

InChIKey DMECAROQLYYCNA-HJACKSQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.13

logP 4.7432

PSA 88.28

MR 166.354

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.51468

PM7_Total_Energy_ev -6736.81852

PM7_Electronic_Energy_ev -63220.76653

PM7_Dipole_Debye 16.5037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 600.94

PM7_COSMO_Volue_cubic_ang 681.19

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 6.294

PM7_Global_Hardness_ev 3.147

PM7_Global_Softness_ev 0.31776294884016526

PM7_Chemical_Potential_ev -6.87

PM7_Electronigativity_ev 6.87

PM7_Back_Donation_Energy_ev -0.78675

PM7_Electrophilicity_ev 7.498713060057197

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

SMILES C(#Cc1c(nc(n1C)NC(=O)C[NH+]2Cc3cc(c(cc3CC2)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)C[N@@H+]1CCc2c(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)/p+1/fC33H35N4O5/h34,37H/q+1

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)/p+1

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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:7.0747,8.3746,0;6.2435,7.8187,0;8.8018,8.4859,0;7.8373,9.9281,0;4.9056,9.2876,0;3.2351,8.8188,0;9.6373,9.0447,0;8.6729,10.4869,0;4.634,10.2554,0;2.9635,9.7867,0;.8707,-.4993,0;.8707,1.5185,0;7.906,8.9304,0;5.4122,7.2628,0;4.2047,8.5742,0;1.7371,0,0;1.7414,1.0089,0;9.5771,10.048,0;3.6616,10.5099,0;;0,1.0089,0;4.4749,7.6114,0;4.4095,5.9909,0;4.44,3.5802,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.1626,5.6453,0;11.3054,10.162,0;4.0902,12.188,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;3.8549,6.825,0;5.3764,6.2632,0;3.4848,1.0014,0;3.8016,4.3498,0;5.4258,3.7482,0;10.4084,10.6039,0;3.3914,11.4727,0;-.8653,-.5013,0;-.8675,1.5063,0;8.8339,7.9869,0;7.3884,10.1484,0;5.3899,9.1632,0;2.8862,8.4606,0;10.0852,8.8224,0;8.6385,10.9857,0;4.9844,10.6121,0;2.4787,9.909,0;.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;6.4716,6.0384,0;5.8537,5.2521,0;6.5557,5.3363,0;11.0845,9.7134,0;11.5264,10.6105,0;11.7539,9.941,0;4.4479,11.8387,0;3.7325,12.5374,0;4.4396,12.5457,0;-.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;4.5616,2.4687,0;3.6238,2.8161,0;3.3087,4.2658,0;3.9768,.9121,0;

Duplicates CHEMBL5190638_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.sdf

Formula	C₃₃H₃₅N₄O₅
MW	567.66
InChIKey	DMECAROQLYYCNA-HJACKSQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.13
logP	4.7432
PSA	88.28
MR	166.354
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.51468
PM7_Total_Energy_ev	-6736.81852
PM7_Electronic_Energy_ev	-63220.76653
PM7_Dipole_Debye	16.5037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	600.94
PM7_COSMO_Volue_cubic_ang	681.19
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	6.294
PM7_Global_Hardness_ev	3.147
PM7_Global_Softness_ev	0.31776294884016526
PM7_Chemical_Potential_ev	-6.87
PM7_Electronigativity_ev	6.87
PM7_Back_Donation_Energy_ev	-0.78675
PM7_Electrophilicity_ev	7.498713060057197
OPENEYE_Name	2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]acetamide
SMILES	C(#Cc1c(nc(n1C)NC(=O)C[NH+]2Cc3cc(c(cc3CC2)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)C[N@@H+]1CCc2c(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)/p+1/fC33H35N4O5/h34,37H/q+1
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)/p+1
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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:7.0747,8.3746,0;6.2435,7.8187,0;8.8018,8.4859,0;7.8373,9.9281,0;4.9056,9.2876,0;3.2351,8.8188,0;9.6373,9.0447,0;8.6729,10.4869,0;4.634,10.2554,0;2.9635,9.7867,0;.8707,-.4993,0;.8707,1.5185,0;7.906,8.9304,0;5.4122,7.2628,0;4.2047,8.5742,0;1.7371,0,0;1.7414,1.0089,0;9.5771,10.048,0;3.6616,10.5099,0;;0,1.0089,0;4.4749,7.6114,0;4.4095,5.9909,0;4.44,3.5802,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.1626,5.6453,0;11.3054,10.162,0;4.0902,12.188,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;3.8549,6.825,0;5.3764,6.2632,0;3.4848,1.0014,0;3.8016,4.3498,0;5.4258,3.7482,0;10.4084,10.6039,0;3.3914,11.4727,0;-.8653,-.5013,0;-.8675,1.5063,0;8.8339,7.9869,0;7.3884,10.1484,0;5.3899,9.1632,0;2.8862,8.4606,0;10.0852,8.8224,0;8.6385,10.9857,0;4.9844,10.6121,0;2.4787,9.909,0;.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;6.4716,6.0384,0;5.8537,5.2521,0;6.5557,5.3363,0;11.0845,9.7134,0;11.5264,10.6105,0;11.7539,9.941,0;4.4479,11.8387,0;3.7325,12.5374,0;4.4396,12.5457,0;-.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;4.5616,2.4687,0;3.6238,2.8161,0;3.3087,4.2658,0;3.9768,.9121,0;
Duplicates	CHEMBL5190638_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190638_p7.sdf