CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194698 (2537331)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey KFNUFSOLRZSSGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.845

PSA 62.7

MR 98.872

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.19197

PM7_Total_Energy_ev -4277.69866

PM7_Electronic_Energy_ev -34046.97657

PM7_Dipole_Debye 5.11

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 360.09

PM7_COSMO_Volue_cubic_ang 423.57

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.932895145631068

OPENEYE_Name 5-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

SMILES c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cncnc1c1cc(OC)c(c(c1)OC)OC

InChI 1/C20H20N2O4/c1-23-15-7-5-13(6-8-15)16-11-21-12-22-19(16)14-9-17(24-2)20(26-4)18(10-14)25-3/h5-12H,1-4H3

InChI_3D 1S/C20H20N2O4/c1-23-15-7-5-13(6-8-15)16-11-21-12-22-19(16)14-9-17(24-2)20(26-4)18(10-14)25-3/h5-12H,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/E:(2,3)(5,6)(7,8)(9,10)(17,18)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;;;;;s7d8;s8d16;s12s17;s13s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7349,-1.9951,0;-.0001,-1.9951,0;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;.8674,-1.4976,0;;-3.254,-1.8847,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-3.508,0;.8674,-.4976,0;-4.1179,-3.3859,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;.8674,1.5126,0;1.7348,0,0;-4.1193,-2.3859,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-.4337,1.2538,0;2.1685,1.2538,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;3.2157,-2.5629,0;3.7182,-3.4275,0;3.8992,-2.7439,0;-.3706,-4.4992,0;-1.3705,-4.4963,0;-.872,-4.9977,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;

Duplicates CHEMBL5194698

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	KFNUFSOLRZSSGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.845
PSA	62.7
MR	98.872
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.19197
PM7_Total_Energy_ev	-4277.69866
PM7_Electronic_Energy_ev	-34046.97657
PM7_Dipole_Debye	5.11
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	360.09
PM7_COSMO_Volue_cubic_ang	423.57
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.932895145631068
OPENEYE_Name	5-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILES	c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cncnc1c1cc(OC)c(c(c1)OC)OC
InChI	1/C20H20N2O4/c1-23-15-7-5-13(6-8-15)16-11-21-12-22-19(16)14-9-17(24-2)20(26-4)18(10-14)25-3/h5-12H,1-4H3
InChI_3D	1S/C20H20N2O4/c1-23-15-7-5-13(6-8-15)16-11-21-12-22-19(16)14-9-17(24-2)20(26-4)18(10-14)25-3/h5-12H,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/E:(2,3)(5,6)(7,8)(9,10)(17,18)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;;;;;s7d8;s8d16;s12s17;s13s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7349,-1.9951,0;-.0001,-1.9951,0;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;.8674,-1.4976,0;;-3.254,-1.8847,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-3.508,0;.8674,-.4976,0;-4.1179,-3.3859,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;.8674,1.5126,0;1.7348,0,0;-4.1193,-2.3859,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-.4337,1.2538,0;2.1685,1.2538,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;3.2157,-2.5629,0;3.7182,-3.4275,0;3.8992,-2.7439,0;-.3706,-4.4992,0;-1.3705,-4.4963,0;-.872,-4.9977,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;
Duplicates	CHEMBL5194698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194698.sdf