CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193255 (2535735)

Formula C₂₆H₂₉N₃O₆

MW 479.53

InChIKey LEXCASURBOWUBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4689

PSA 100.08

MR 129.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.70637

PM7_Total_Energy_ev -5913.24579

PM7_Electronic_Energy_ev -54638.84184

PM7_Dipole_Debye 10.55083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 468.6

PM7_COSMO_Volue_cubic_ang 587.23

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.7133716335819953

OPENEYE_Name ~{N}-[3-(3,4-dimethoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-pyrimidine-5-carboxamide

SMILES c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(c(c3)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1ccc(c(c1)OC)OC)C

InChI 1/C26H29N3O6/c1-29(12-5-13-35-21-10-11-23(33-3)24(14-21)34-4)26(31)19-16-27-25(28-17-19)15-22(30)18-6-8-20(32-2)9-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3

InChI_3D 1S/C26H29N3O6/c1-29(12-5-13-35-21-10-11-23(33-3)24(14-21)34-4)26(31)19-16-27-25(28-17-19)15-22(30)18-6-8-20(32-2)9-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3

AuxInfo 1/0/N:19,20,21,22,24,1,2,3,4,5,6,25,26,7,23,8,9,10,11,12,13,17,14,15,16,18,27,28,29,30,31,32,33,34,35/E:(6,7)(8,9)(16,17)(27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;d8s9;s3d4;s5d7;s6;s7d14;;s10;s11;;;;;s16s17;;s24;s24;s8d16;d9s16;s18s19s25;d17;d18;s12s20;s14s21;s15s22;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;-6.0566,-3.5097,0;-6.0596,-4.5097,0;-4.3215,-3.5098,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.192,-3.0072,0;-5.1891,-5.0123,0;-4.3156,-4.515,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;-6.0597,-6.5097,0;-3.4497,-6.015,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1921,-6.0123,0;-3.4496,-5.015,0;-5.1934,-2.0072,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-6.4896,-3.2596,0;-6.493,-4.759,0;-3.8892,-3.2586,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-6.3083,-6.076,0;-5.811,-6.9435,0;-6.4934,-6.7584,0;-3.9497,-6.015,0;-2.9497,-6.0151,0;-3.4498,-6.515,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;

Duplicates CHEMBL5193255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.sdf

Formula	C₂₆H₂₉N₃O₆
MW	479.53
InChIKey	LEXCASURBOWUBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4689
PSA	100.08
MR	129.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.70637
PM7_Total_Energy_ev	-5913.24579
PM7_Electronic_Energy_ev	-54638.84184
PM7_Dipole_Debye	10.55083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	468.6
PM7_COSMO_Volue_cubic_ang	587.23
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.7133716335819953
OPENEYE_Name	~{N}-[3-(3,4-dimethoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(c(c3)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1ccc(c(c1)OC)OC)C
InChI	1/C26H29N3O6/c1-29(12-5-13-35-21-10-11-23(33-3)24(14-21)34-4)26(31)19-16-27-25(28-17-19)15-22(30)18-6-8-20(32-2)9-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3
InChI_3D	1S/C26H29N3O6/c1-29(12-5-13-35-21-10-11-23(33-3)24(14-21)34-4)26(31)19-16-27-25(28-17-19)15-22(30)18-6-8-20(32-2)9-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3
AuxInfo	1/0/N:19,20,21,22,24,1,2,3,4,5,6,25,26,7,23,8,9,10,11,12,13,17,14,15,16,18,27,28,29,30,31,32,33,34,35/E:(6,7)(8,9)(16,17)(27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;d8s9;s3d4;s5d7;s6;s7d14;;s10;s11;;;;;s16s17;;s24;s24;s8d16;d9s16;s18s19s25;d17;d18;s12s20;s14s21;s15s22;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;-6.0566,-3.5097,0;-6.0596,-4.5097,0;-4.3215,-3.5098,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.192,-3.0072,0;-5.1891,-5.0123,0;-4.3156,-4.515,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;-6.0597,-6.5097,0;-3.4497,-6.015,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1921,-6.0123,0;-3.4496,-5.015,0;-5.1934,-2.0072,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-6.4896,-3.2596,0;-6.493,-4.759,0;-3.8892,-3.2586,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-6.3083,-6.076,0;-5.811,-6.9435,0;-6.4934,-6.7584,0;-3.9497,-6.015,0;-2.9497,-6.0151,0;-3.4498,-6.515,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;
Duplicates	CHEMBL5193255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193255.sdf