CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196492_p7 (2539286)

Formula C₃₆H₄₉N₆O₃

MW 613.82

InChIKey SZAYCVHJDOWSNY-YXSUXPBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 5.2276

PSA 95

MR 189.577

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.56955

PM7_Total_Energy_ev -7080.50806

PM7_Electronic_Energy_ev -78908.2398

PM7_Dipole_Debye 37.72032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 629.87

PM7_COSMO_Volue_cubic_ang 770.03

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 5.705

PM7_Global_Hardness_ev 2.8525

PM7_Global_Softness_ev 0.35056967572305

PM7_Chemical_Potential_ev -6.7865

PM7_Electronigativity_ev 6.7865

PM7_Back_Donation_Energy_ev -0.713125

PM7_Electrophilicity_ev 8.07302055214724

OPENEYE_Name 3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-~{N}-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2~{H}-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]benzamide

SMILES c1cc(ncc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c5c(c([nH]c4=O)C)CCCC5)N6CC[NH+](CC6)C

Canonical_SMILES CCN(c1cc(cc(c1C)C(=O)NCc1c(=O)[nH]c(c2c1CCCC2)C)c1ccc(nc1)N1CC[NH+](CC1)C)C1CCOCC1

InChI 1/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/p+1/fC36H49N6O3/h38-40H/q+1

InChI_3D 1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/p+1

AuxInfo 1/1/N:33,31,32,34,36,21,20,19,18,1,2,22,23,26,27,24,25,28,29,3,4,5,35,9,15,6,7,30,13,12,8,14,10,11,17,16,37,41,38,40,39,42,44,43,45/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d12;d13;s14;s8;s12;s13;s18;s19s20;;;;;s24;s25;s22;s23;s22s23;s9;s15;;;s14;s33;s5d11;s15s16;s11s24s25;s26s27s34;s17s35;s10s30s36;d16;d17;s28s29;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s40;/rC:6.0445,-5.5221,0;6.9114,-6.0206,0;4.3129,-4.5162,0;3.4391,-6.0152,0;5.1752,-7.0237,0;5.1764,-6.0185,0;4.3117,-5.5162,0;3.4504,-4.0101,0;2.5778,-4.5091,0;2.5677,-5.5142,0;6.9102,-7.0258,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.456,-3.0101,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;2.0342,-8.7004,0;.7087,-7.581,0;8.6408,-7.0204,0;7.776,-8.5243,0;9.5121,-7.5215,0;8.6473,-9.0254,0;1.3857,-9.4684,0;.0601,-8.349,0;1.6924,-7.7606,0;1.0685,-3.6234,0;2.6154,2.5125,0;-.0283,-5.0035,0;11.2419,-8.2162,0;2.5983,-1.5053,0;.8357,-5.507,0;6.042,-7.5325,0;3.4848,1.0014,0;7.777,-7.5243,0;9.5197,-8.5264,0;2.5927,-2.5053,0;1.6996,-6.0106,0;4.3437,-.5122,0;4.3248,-2.5149,0;.3953,-9.2966,0;6.0451,-5.0221,0;7.3443,-5.7705,0;4.747,-4.268,0;3.4385,-6.5152,0;4.7411,-7.2719,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;2.4675,-8.4509,0;2.3548,-9.0841,0;.2767,-7.3292,0;.8821,-7.112,0;8.318,-6.6386,0;8.9612,-6.6366,0;7.6054,-8.9943,0;7.2836,-8.4374,0;9.6814,-7.051,0;10.005,-7.6056,0;8.9679,-9.4091,0;8.3258,-9.4083,0;1.8184,-9.7189,0;1.215,-9.9384,0;-.3747,-8.5959,0;-.2593,-7.9643,0;2.185,-7.6748,0;.8154,-4.0546,0;1.3215,-3.1921,0;.6373,-3.3703,0;3.1154,2.511,0;2.1154,2.514,0;2.6169,3.0125,0;-.28,-5.4354,0;.2235,-4.5715,0;-.4602,-4.7517,0;11.1533,-7.7242,0;11.3306,-8.7083,0;11.734,-8.1276,0;3.0983,-1.5081,0;2.0983,-1.5025,0;1.0875,-5.0751,0;.5839,-5.939,0;3.9191,1.2491,0;2.1583,-2.7529,0;9.6906,-8.9963,0;

Duplicates CHEMBL5196492_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.sdf

Formula	C₃₆H₄₉N₆O₃
MW	613.82
InChIKey	SZAYCVHJDOWSNY-YXSUXPBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	5.2276
PSA	95
MR	189.577
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.56955
PM7_Total_Energy_ev	-7080.50806
PM7_Electronic_Energy_ev	-78908.2398
PM7_Dipole_Debye	37.72032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	629.87
PM7_COSMO_Volue_cubic_ang	770.03
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	5.705
PM7_Global_Hardness_ev	2.8525
PM7_Global_Softness_ev	0.35056967572305
PM7_Chemical_Potential_ev	-6.7865
PM7_Electronigativity_ev	6.7865
PM7_Back_Donation_Energy_ev	-0.713125
PM7_Electrophilicity_ev	8.07302055214724
OPENEYE_Name	3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-~{N}-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2~{H}-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]benzamide
SMILES	c1cc(ncc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c5c(c([nH]c4=O)C)CCCC5)N6CC[NH+](CC6)C
Canonical_SMILES	CCN(c1cc(cc(c1C)C(=O)NCc1c(=O)[nH]c(c2c1CCCC2)C)c1ccc(nc1)N1CC[NH+](CC1)C)C1CCOCC1
InChI	1/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/p+1/fC36H49N6O3/h38-40H/q+1
InChI_3D	1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/p+1
AuxInfo	1/1/N:33,31,32,34,36,21,20,19,18,1,2,22,23,26,27,24,25,28,29,3,4,5,35,9,15,6,7,30,13,12,8,14,10,11,17,16,37,41,38,40,39,42,44,43,45/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d12;d13;s14;s8;s12;s13;s18;s19s20;;;;;s24;s25;s22;s23;s22s23;s9;s15;;;s14;s33;s5d11;s15s16;s11s24s25;s26s27s34;s17s35;s10s30s36;d16;d17;s28s29;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s40;/rC:6.0445,-5.5221,0;6.9114,-6.0206,0;4.3129,-4.5162,0;3.4391,-6.0152,0;5.1752,-7.0237,0;5.1764,-6.0185,0;4.3117,-5.5162,0;3.4504,-4.0101,0;2.5778,-4.5091,0;2.5677,-5.5142,0;6.9102,-7.0258,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.456,-3.0101,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;2.0342,-8.7004,0;.7087,-7.581,0;8.6408,-7.0204,0;7.776,-8.5243,0;9.5121,-7.5215,0;8.6473,-9.0254,0;1.3857,-9.4684,0;.0601,-8.349,0;1.6924,-7.7606,0;1.0685,-3.6234,0;2.6154,2.5125,0;-.0283,-5.0035,0;11.2419,-8.2162,0;2.5983,-1.5053,0;.8357,-5.507,0;6.042,-7.5325,0;3.4848,1.0014,0;7.777,-7.5243,0;9.5197,-8.5264,0;2.5927,-2.5053,0;1.6996,-6.0106,0;4.3437,-.5122,0;4.3248,-2.5149,0;.3953,-9.2966,0;6.0451,-5.0221,0;7.3443,-5.7705,0;4.747,-4.268,0;3.4385,-6.5152,0;4.7411,-7.2719,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;2.4675,-8.4509,0;2.3548,-9.0841,0;.2767,-7.3292,0;.8821,-7.112,0;8.318,-6.6386,0;8.9612,-6.6366,0;7.6054,-8.9943,0;7.2836,-8.4374,0;9.6814,-7.051,0;10.005,-7.6056,0;8.9679,-9.4091,0;8.3258,-9.4083,0;1.8184,-9.7189,0;1.215,-9.9384,0;-.3747,-8.5959,0;-.2593,-7.9643,0;2.185,-7.6748,0;.8154,-4.0546,0;1.3215,-3.1921,0;.6373,-3.3703,0;3.1154,2.511,0;2.1154,2.514,0;2.6169,3.0125,0;-.28,-5.4354,0;.2235,-4.5715,0;-.4602,-4.7517,0;11.1533,-7.7242,0;11.3306,-8.7083,0;11.734,-8.1276,0;3.0983,-1.5081,0;2.0983,-1.5025,0;1.0875,-5.0751,0;.5839,-5.939,0;3.9191,1.2491,0;2.1583,-2.7529,0;9.6906,-8.9963,0;
Duplicates	CHEMBL5196492_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p7.sdf