CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187201_p7 (2529097)

Formula C₂₈H₃₉N₄O₃

MW 479.64

InChIKey GAIGHUNZKVOYJC-XRPXGTGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 76

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 5.13

logP 3.3559

PSA 72.03

MR 145.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.56569

PM7_Total_Energy_ev -5589.26775

PM7_Electronic_Energy_ev -57185.37472

PM7_Dipole_Debye 14.99549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev -3.314

PM7_COSMO_Area_square_ang 478.18

PM7_COSMO_Volue_cubic_ang 634.72

PM7_Electron_Affinity_ev 3.314

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -7.007

PM7_Electronigativity_ev 7.007

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 6.647447738965611

OPENEYE_Name (~{R})-[2-(dimethylamino)phenyl]methyl-ethyl-[6-[3-(2-hydroxy-4-methoxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3ccc(cc3O)OC)N(C)C

Canonical_SMILES COc1ccc(c(c1)O)c1ccc(=O)n(n1)CCCCCC[N@H+](Cc1ccccc1N(C)C)CC

InChI 1/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3/p+1/fC28H39N4O3/h31H/q+1

InChI_3D 1S/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3/p+1

AuxInfo 1/1/N:17,18,19,20,27,23,22,1,2,25,24,4,5,6,3,13,14,28,26,7,21,9,11,8,15,10,12,16,29,31,32,30,34,33,35/E:(2,3)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8s13;s14;;;;;s9;;s22;s22;s23;s24;s17;s25;d15;s16s26s29;s10s18s19;s21s27s28;d16;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s32;/rC:8.5001,3.1381,0;9.0051,4.0013,0;1.7284,-1.0088,0;7.5,3.1382,0;8.5051,4.8733,0;2.5937,-1.51,0;3.4677,-.0111,0;1.7327,-.0036,0;7,4.0102,0;7.5,4.8822,0;3.4634,-1.0163,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5,2.0102,0;7.5051,6.6142,0;6.0026,5.7526,0;4.3207,-2.5213,0;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;5,4.0102,0;-1.7349,2.0002,0;2.6068,1.5003,0;4.3265,-1.5213,0;8.7488,2.7044,0;9.5051,3.9991,0;1.2946,-1.2575,0;7.2494,2.7056,0;8.7577,5.3048,0;2.5915,-2.01,0;3.9025,.2357,0;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;3.8207,-2.5184,0;4.8207,-2.5242,0;4.3178,-3.0213,0;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;2.1748,1.7522,0;5,4.5102,0;

Duplicates CHEMBL5187201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.sdf

Formula	C₂₈H₃₉N₄O₃
MW	479.64
InChIKey	GAIGHUNZKVOYJC-XRPXGTGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	76
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	5.13
logP	3.3559
PSA	72.03
MR	145.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.56569
PM7_Total_Energy_ev	-5589.26775
PM7_Electronic_Energy_ev	-57185.37472
PM7_Dipole_Debye	14.99549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	-3.314
PM7_COSMO_Area_square_ang	478.18
PM7_COSMO_Volue_cubic_ang	634.72
PM7_Electron_Affinity_ev	3.314
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-7.007
PM7_Electronigativity_ev	7.007
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	6.647447738965611
OPENEYE_Name	(~{R})-[2-(dimethylamino)phenyl]methyl-ethyl-[6-[3-(2-hydroxy-4-methoxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3ccc(cc3O)OC)N(C)C
Canonical_SMILES	COc1ccc(c(c1)O)c1ccc(=O)n(n1)CCCCCC[N@H+](Cc1ccccc1N(C)C)CC
InChI	1/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3/p+1/fC28H39N4O3/h31H/q+1
InChI_3D	1S/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3/p+1
AuxInfo	1/1/N:17,18,19,20,27,23,22,1,2,25,24,4,5,6,3,13,14,28,26,7,21,9,11,8,15,10,12,16,29,31,32,30,34,33,35/E:(2,3)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8s13;s14;;;;;s9;;s22;s22;s23;s24;s17;s25;d15;s16s26s29;s10s18s19;s21s27s28;d16;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s32;/rC:8.5001,3.1381,0;9.0051,4.0013,0;1.7284,-1.0088,0;7.5,3.1382,0;8.5051,4.8733,0;2.5937,-1.51,0;3.4677,-.0111,0;1.7327,-.0036,0;7,4.0102,0;7.5,4.8822,0;3.4634,-1.0163,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5,2.0102,0;7.5051,6.6142,0;6.0026,5.7526,0;4.3207,-2.5213,0;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;5,4.0102,0;-1.7349,2.0002,0;2.6068,1.5003,0;4.3265,-1.5213,0;8.7488,2.7044,0;9.5051,3.9991,0;1.2946,-1.2575,0;7.2494,2.7056,0;8.7577,5.3048,0;2.5915,-2.01,0;3.9025,.2357,0;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;3.8207,-2.5184,0;4.8207,-2.5242,0;4.3178,-3.0213,0;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;2.1748,1.7522,0;5,4.5102,0;
Duplicates	CHEMBL5187201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p7.sdf