CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199119 (2542060)

Formula C₂₂H₂₃N₃O₄

MW 393.44

InChIKey AMPWCOMVIIICKP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.5382

PSA 73.78

MR 110.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.2645

PM7_Total_Energy_ev -4750.4327

PM7_Electronic_Energy_ev -40629.95156

PM7_Dipole_Debye 6.19398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 388.06

PM7_COSMO_Volue_cubic_ang 484.48

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.1518596580683864

OPENEYE_Name ~{N},~{N}-dimethyl-4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]benzamide

SMILES c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)C(=O)N(C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)C(=O)N(C)C

InChI 1/C22H23N3O4/c1-25(2)22(26)15-8-6-14(7-9-15)17-12-23-13-24-20(17)16-10-18(27-3)21(29-5)19(11-16)28-4/h6-13H,1-5H3

InChI_3D 1S/C22H23N3O4/c1-25(2)22(26)15-8-6-14(7-9-15)17-12-23-13-24-20(17)16-10-18(27-3)21(29-5)19(11-16)28-4/h6-13H,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,12,10,11,13,14,16,15,17,23,24,25,26,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;s12;;;;;;s7d8;s8d16;s17s18s19;d17;s13s20;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;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;;-2.605,-1.5088,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-4.258,0;.8674,-.4976,0;-3.4703,-2.01,0;-2.6022,-3.5088,0;-4.3343,-3.5112,0;3.4669,-3.7452,0;-.8706,-5.2477,0;1.7334,-5.758,0;.8674,1.5126,0;1.7348,0,0;-3.4689,-3.01,0;-4.337,-1.5112,0;2.6024,-4.2477,0;-.8676,-4.2477,0;.8674,-5.258,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;2.1675,-2.4945,0;-.4328,-2.4945,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.3528,-3.0754,0;-2.8516,-3.9422,0;-2.1689,-3.7582,0;-4.0837,-3.9439,0;-4.5849,-3.0785,0;-4.7669,-3.7618,0;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;

Duplicates CHEMBL5199119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.sdf

Formula	C₂₂H₂₃N₃O₄
MW	393.44
InChIKey	AMPWCOMVIIICKP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.5382
PSA	73.78
MR	110.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.2645
PM7_Total_Energy_ev	-4750.4327
PM7_Electronic_Energy_ev	-40629.95156
PM7_Dipole_Debye	6.19398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	388.06
PM7_COSMO_Volue_cubic_ang	484.48
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.1518596580683864
OPENEYE_Name	~{N},~{N}-dimethyl-4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]benzamide
SMILES	c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)C(=O)N(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)C(=O)N(C)C
InChI	1/C22H23N3O4/c1-25(2)22(26)15-8-6-14(7-9-15)17-12-23-13-24-20(17)16-10-18(27-3)21(29-5)19(11-16)28-4/h6-13H,1-5H3
InChI_3D	1S/C22H23N3O4/c1-25(2)22(26)15-8-6-14(7-9-15)17-12-23-13-24-20(17)16-10-18(27-3)21(29-5)19(11-16)28-4/h6-13H,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,12,10,11,13,14,16,15,17,23,24,25,26,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s3d4;s5;d6;d13s14;s10s11;s12;;;;;;s7d8;s8d16;s17s18s19;d17;s13s20;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;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;;-2.605,-1.5088,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-4.258,0;.8674,-.4976,0;-3.4703,-2.01,0;-2.6022,-3.5088,0;-4.3343,-3.5112,0;3.4669,-3.7452,0;-.8706,-5.2477,0;1.7334,-5.758,0;.8674,1.5126,0;1.7348,0,0;-3.4689,-3.01,0;-4.337,-1.5112,0;2.6024,-4.2477,0;-.8676,-4.2477,0;.8674,-5.258,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;2.1675,-2.4945,0;-.4328,-2.4945,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.3528,-3.0754,0;-2.8516,-3.9422,0;-2.1689,-3.7582,0;-4.0837,-3.9439,0;-4.5849,-3.0785,0;-4.7669,-3.7618,0;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;
Duplicates	CHEMBL5199119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199119.sdf