CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191591 (2533928)

Formula C₂₀H₂₀N₂O₅

MW 368.39

InChIKey ZCWUVAORGGTIJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.5506

PSA 82.93

MR 100.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.12093

PM7_Total_Energy_ev -4572.87149

PM7_Electronic_Energy_ev -36706.32799

PM7_Dipole_Debye 4.55443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 367.11

PM7_COSMO_Volue_cubic_ang 437.14

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 2.936349848331648

OPENEYE_Name 2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]phenol

SMILES c1cc(c(cc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)O)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(c(c1)O)OC

InChI 1/C20H20N2O5/c1-24-16-6-5-12(7-15(16)23)14-10-21-11-22-19(14)13-8-17(25-2)20(27-4)18(9-13)26-3/h5-11,23H,1-4H3

InChI_3D 1S/C20H20N2O5/c1-24-16-6-5-12(7-15(16)23)14-10-21-11-22-19(14)13-8-17(25-2)20(27-4)18(9-13)26-3/h5-11,23H,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,21,22,23,24,25,26,27/E:(2,3)(8,9)(17,18)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6s8;s2;s3d11;s4;d5;d13s14;s9s10;;;;;s6d7;s7d16;s12;s11s17;s13s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8654,-1.5012,0;-1.7286,-2.0062,0;-1.7373,-.0011,0;1.7349,-2.7451,0;-.0001,-2.7451,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-2.2476,0;;-2.6005,-1.5061,0;-2.6093,-.501,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-4.258,0;.8674,-.4976,0;-3.4579,-3.0111,0;3.4669,-3.7452,0;-.8706,-5.2477,0;1.7334,-5.758,0;.8674,1.5126,0;1.7348,0,0;-3.4767,-.0034,0;-3.4636,-2.0111,0;2.6024,-4.2477,0;-.8676,-4.2477,0;.8674,-5.258,0;-.4317,-1.75,0;-1.7264,-2.5062,0;-1.7372,.4989,0;2.1675,-2.4945,0;-.4328,-2.4945,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.9579,-3.0082,0;-3.9578,-3.0139,0;-3.455,-3.511,0;3.2157,-3.3129,0;3.7182,-4.1775,0;3.8992,-3.4939,0;-.3706,-5.2492,0;-1.3705,-5.2463,0;-.872,-5.7477,0;1.9834,-5.325,0;1.4834,-6.191,0;2.1664,-6.008,0;-3.909,-.2546,0;

Duplicates CHEMBL5191591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.sdf

Formula	C₂₀H₂₀N₂O₅
MW	368.39
InChIKey	ZCWUVAORGGTIJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.5506
PSA	82.93
MR	100.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.12093
PM7_Total_Energy_ev	-4572.87149
PM7_Electronic_Energy_ev	-36706.32799
PM7_Dipole_Debye	4.55443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	367.11
PM7_COSMO_Volue_cubic_ang	437.14
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	2.936349848331648
OPENEYE_Name	2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]phenol
SMILES	c1cc(c(cc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(c(c1)O)OC
InChI	1/C20H20N2O5/c1-24-16-6-5-12(7-15(16)23)14-10-21-11-22-19(14)13-8-17(25-2)20(27-4)18(9-13)26-3/h5-11,23H,1-4H3
InChI_3D	1S/C20H20N2O5/c1-24-16-6-5-12(7-15(16)23)14-10-21-11-22-19(14)13-8-17(25-2)20(27-4)18(9-13)26-3/h5-11,23H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,21,22,23,24,25,26,27/E:(2,3)(8,9)(17,18)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6s8;s2;s3d11;s4;d5;d13s14;s9s10;;;;;s6d7;s7d16;s12;s11s17;s13s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.8654,-1.5012,0;-1.7286,-2.0062,0;-1.7373,-.0011,0;1.7349,-2.7451,0;-.0001,-2.7451,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-2.2476,0;;-2.6005,-1.5061,0;-2.6093,-.501,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-4.258,0;.8674,-.4976,0;-3.4579,-3.0111,0;3.4669,-3.7452,0;-.8706,-5.2477,0;1.7334,-5.758,0;.8674,1.5126,0;1.7348,0,0;-3.4767,-.0034,0;-3.4636,-2.0111,0;2.6024,-4.2477,0;-.8676,-4.2477,0;.8674,-5.258,0;-.4317,-1.75,0;-1.7264,-2.5062,0;-1.7372,.4989,0;2.1675,-2.4945,0;-.4328,-2.4945,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.9579,-3.0082,0;-3.9578,-3.0139,0;-3.455,-3.511,0;3.2157,-3.3129,0;3.7182,-4.1775,0;3.8992,-3.4939,0;-.3706,-5.2492,0;-1.3705,-5.2463,0;-.872,-5.7477,0;1.9834,-5.325,0;1.4834,-6.191,0;2.1664,-6.008,0;-3.909,-.2546,0;
Duplicates	CHEMBL5191591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191591.sdf