CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189307_p7 (2531373)

Formula C₂₉H₄₂N₅O₂

MW 492.68

InChIKey VWBABNAZNFADJE-LMLNEOILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 3.4133

PSA 66.04

MR 152.729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.65035

PM7_Total_Energy_ev -5643.12075

PM7_Electronic_Energy_ev -61919.81072

PM7_Dipole_Debye 15.90896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 477.68

PM7_COSMO_Volue_cubic_ang 660.73

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 6.09

PM7_Global_Hardness_ev 3.045

PM7_Global_Softness_ev 0.3284072249589491

PM7_Chemical_Potential_ev -6.463

PM7_Electronigativity_ev 6.463

PM7_Back_Donation_Energy_ev -0.76125

PM7_Electrophilicity_ev 6.858845484400657

OPENEYE_Name (~{R})-6-[3-[3-(dimethylamino)-2-hydroxy-phenyl]-6-oxo-pyridazin-1-yl]hexyl-[[2-(dimethylamino)phenyl]methyl]-ethyl-ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cccc(c3O)N(C)C)N(C)C

Canonical_SMILES CC[N@@H+](Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1cccc(c1O)N(C)C

InChI 1/C29H41N5O2/c1-6-33(22-23-14-9-10-16-26(23)31(2)3)20-11-7-8-12-21-34-28(35)19-18-25(30-34)24-15-13-17-27(29(24)36)32(4)5/h9-10,13-19,36H,6-8,11-12,20-22H2,1-5H3/p+1/fC29H42N5O2/h33H/q+1

InChI_3D 1S/C29H41N5O2/c1-6-33(22-23-14-9-10-16-26(23)31(2)3)20-11-7-8-12-21-34-28(35)19-18-25(30-34)24-15-13-17-27(29(24)36)32(4)5/h9-10,13-19,36H,6-8,11-12,20-22H2,1-5H3/p+1

AuxInfo 1/1/N:17,18,19,20,21,28,24,23,1,2,26,25,3,5,4,6,7,13,14,29,27,22,9,8,15,10,11,16,12,30,32,33,34,31,35,36/E:(2,3)(4,5)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s8s13;s14;;;;;;s9;;s23;s23;s24;s25;s17;s26;d15;s16s27s30;s10s18s19;s11s20s21;s22s28s29;d16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s36;s34;/rC:8.5001,3.1381,0;9.0051,4.0013,0;4.1169,-.3767,0;3.2515,.1245,0;7.5,3.1382,0;8.5051,4.8733,0;4.1213,-1.3767,0;2.3817,-.3795,0;7,4.0102,0;7.5,4.8822,0;3.2516,-1.8807,0;2.3774,-1.3846,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5,2.0102,0;7.5051,6.6142,0;6.0026,5.7526,0;4.1244,-3.3768,0;2.3923,-3.3846,0;6,4.0102,0;1,4.0102,0;2,4.0102,0;0,4.0102,0;3,4.0102,0;0,3.0102,0;5,3.0102,0;4,4.0102,0;.8674,1.5027,0;0,2.0102,0;7.0026,5.7497,0;3.2561,-2.8807,0;5,4.0102,0;-1.7349,2.0002,0;1.5121,-1.886,0;8.7488,2.7044,0;9.5051,3.9991,0;4.5495,-.126,0;3.2514,.6245,0;7.2494,2.7056,0;8.7577,5.3048,0;4.5551,-1.6254,0;0,-.5,0;-1.3001,.247,0;4.5,2.0102,0;5.5,2.0102,0;5,1.5102,0;7.9374,6.3629,0;7.0728,6.8655,0;7.7564,7.0465,0;6.004,6.2526,0;6.0011,5.2526,0;5.5026,5.7541,0;3.8763,-3.8109,0;4.3724,-2.9426,0;4.5585,-3.6248,0;2.6443,-3.8165,0;2.1404,-2.9527,0;1.9605,-3.6365,0;6,3.5102,0;6,4.5102,0;1,4.5102,0;1,3.5102,0;2,3.5102,0;2,4.5102,0;-.5,4.0102,0;0,4.5102,0;3,3.5102,0;3,4.5102,0;.5,3.0102,0;-.5,3.0102,0;5.5,3.0102,0;4.5,3.0102,0;4,3.5102,0;4,4.5102,0;1.0787,-1.6367,0;5,4.5102,0;

Duplicates CHEMBL5189307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.sdf

Formula	C₂₉H₄₂N₅O₂
MW	492.68
InChIKey	VWBABNAZNFADJE-LMLNEOILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	3.4133
PSA	66.04
MR	152.729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.65035
PM7_Total_Energy_ev	-5643.12075
PM7_Electronic_Energy_ev	-61919.81072
PM7_Dipole_Debye	15.90896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	477.68
PM7_COSMO_Volue_cubic_ang	660.73
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	6.09
PM7_Global_Hardness_ev	3.045
PM7_Global_Softness_ev	0.3284072249589491
PM7_Chemical_Potential_ev	-6.463
PM7_Electronigativity_ev	6.463
PM7_Back_Donation_Energy_ev	-0.76125
PM7_Electrophilicity_ev	6.858845484400657
OPENEYE_Name	(~{R})-6-[3-[3-(dimethylamino)-2-hydroxy-phenyl]-6-oxo-pyridazin-1-yl]hexyl-[[2-(dimethylamino)phenyl]methyl]-ethyl-ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cccc(c3O)N(C)C)N(C)C
Canonical_SMILES	CC[N@@H+](Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1cccc(c1O)N(C)C
InChI	1/C29H41N5O2/c1-6-33(22-23-14-9-10-16-26(23)31(2)3)20-11-7-8-12-21-34-28(35)19-18-25(30-34)24-15-13-17-27(29(24)36)32(4)5/h9-10,13-19,36H,6-8,11-12,20-22H2,1-5H3/p+1/fC29H42N5O2/h33H/q+1
InChI_3D	1S/C29H41N5O2/c1-6-33(22-23-14-9-10-16-26(23)31(2)3)20-11-7-8-12-21-34-28(35)19-18-25(30-34)24-15-13-17-27(29(24)36)32(4)5/h9-10,13-19,36H,6-8,11-12,20-22H2,1-5H3/p+1
AuxInfo	1/1/N:17,18,19,20,21,28,24,23,1,2,26,25,3,5,4,6,7,13,14,29,27,22,9,8,15,10,11,16,12,30,32,33,34,31,35,36/E:(2,3)(4,5)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s8s13;s14;;;;;;s9;;s23;s23;s24;s25;s17;s26;d15;s16s27s30;s10s18s19;s11s20s21;s22s28s29;d16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s36;s34;/rC:8.5001,3.1381,0;9.0051,4.0013,0;4.1169,-.3767,0;3.2515,.1245,0;7.5,3.1382,0;8.5051,4.8733,0;4.1213,-1.3767,0;2.3817,-.3795,0;7,4.0102,0;7.5,4.8822,0;3.2516,-1.8807,0;2.3774,-1.3846,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5,2.0102,0;7.5051,6.6142,0;6.0026,5.7526,0;4.1244,-3.3768,0;2.3923,-3.3846,0;6,4.0102,0;1,4.0102,0;2,4.0102,0;0,4.0102,0;3,4.0102,0;0,3.0102,0;5,3.0102,0;4,4.0102,0;.8674,1.5027,0;0,2.0102,0;7.0026,5.7497,0;3.2561,-2.8807,0;5,4.0102,0;-1.7349,2.0002,0;1.5121,-1.886,0;8.7488,2.7044,0;9.5051,3.9991,0;4.5495,-.126,0;3.2514,.6245,0;7.2494,2.7056,0;8.7577,5.3048,0;4.5551,-1.6254,0;0,-.5,0;-1.3001,.247,0;4.5,2.0102,0;5.5,2.0102,0;5,1.5102,0;7.9374,6.3629,0;7.0728,6.8655,0;7.7564,7.0465,0;6.004,6.2526,0;6.0011,5.2526,0;5.5026,5.7541,0;3.8763,-3.8109,0;4.3724,-2.9426,0;4.5585,-3.6248,0;2.6443,-3.8165,0;2.1404,-2.9527,0;1.9605,-3.6365,0;6,3.5102,0;6,4.5102,0;1,4.5102,0;1,3.5102,0;2,3.5102,0;2,4.5102,0;-.5,4.0102,0;0,4.5102,0;3,3.5102,0;3,4.5102,0;.5,3.0102,0;-.5,3.0102,0;5.5,3.0102,0;4.5,3.0102,0;4,3.5102,0;4,4.5102,0;1.0787,-1.6367,0;5,4.5102,0;
Duplicates	CHEMBL5189307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189307_p7.sdf