CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197955 (2540863)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey URNZUOZLZLRHON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

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 4.3

logP 4.6236

PSA 62.7

MR 108.486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.27667

PM7_Total_Energy_ev -4577.83679

PM7_Electronic_Energy_ev -38593.83493

PM7_Dipole_Debye 5.97151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 391.38

PM7_COSMO_Volue_cubic_ang 470.74

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.927823882324278

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

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

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)OC(C)C

InChI 1/C22H24N2O4/c1-14(2)28-17-8-6-15(7-9-17)18-12-23-13-24-21(18)16-10-19(25-3)22(27-5)20(11-16)26-4/h6-14H,1-5H3

InChI_3D 1S/C22H24N2O4/c1-14(2)28-17-8-6-15(7-9-17)18-12-23-13-24-21(18)16-10-19(25-3)22(27-5)20(11-16)26-4/h6-14H,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,1,2,3,4,5,6,7,8,22,9,10,12,11,13,14,16,15,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;;;;;;s17s18;s7d8;s8d16;s13s19;s14s20;s15s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/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;-4.1166,-4.3859,0;-5.1179,-3.3873,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;-4.1179,-3.3859,0;.8674,1.5126,0;1.7348,0,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-4.1193,-2.3859,0;-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;-3.6166,-4.3852,0;-4.6166,-4.3866,0;-4.1159,-4.8859,0;-5.1186,-2.8873,0;-5.1173,-3.8873,0;-5.6179,-3.388,0;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;-3.6179,-3.3852,0;

Duplicates CHEMBL5197955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	URNZUOZLZLRHON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
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	4.3
logP	4.6236
PSA	62.7
MR	108.486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.27667
PM7_Total_Energy_ev	-4577.83679
PM7_Electronic_Energy_ev	-38593.83493
PM7_Dipole_Debye	5.97151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	391.38
PM7_COSMO_Volue_cubic_ang	470.74
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.927823882324278
OPENEYE_Name	5-(4-isopropoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILES	c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)OC(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)OC(C)C
InChI	1/C22H24N2O4/c1-14(2)28-17-8-6-15(7-9-17)18-12-23-13-24-21(18)16-10-19(25-3)22(27-5)20(11-16)26-4/h6-14H,1-5H3
InChI_3D	1S/C22H24N2O4/c1-14(2)28-17-8-6-15(7-9-17)18-12-23-13-24-21(18)16-10-19(25-3)22(27-5)20(11-16)26-4/h6-14H,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,1,2,3,4,5,6,7,8,22,9,10,12,11,13,14,16,15,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;;;;;;s17s18;s7d8;s8d16;s13s19;s14s20;s15s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/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;-4.1166,-4.3859,0;-5.1179,-3.3873,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;-4.1179,-3.3859,0;.8674,1.5126,0;1.7348,0,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-4.1193,-2.3859,0;-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;-3.6166,-4.3852,0;-4.6166,-4.3866,0;-4.1159,-4.8859,0;-5.1186,-2.8873,0;-5.1173,-3.8873,0;-5.6179,-3.388,0;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;-3.6179,-3.3852,0;
Duplicates	CHEMBL5197955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197955.sdf