CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197428 (2540297)

Formula C₂₀H₁₈N₄O₃

MW 362.39

InChIKey IUJLAFCNAJCFHT-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.01088

PSA 100.03

MR 101.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.37543

PM7_Total_Energy_ev -4328.20367

PM7_Electronic_Energy_ev -32987.31287

PM7_Dipole_Debye 9.91039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 390.1

PM7_COSMO_Volue_cubic_ang 425.87

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 2.9557509749122577

OPENEYE_Name 2-(benzylamino)-4-(3,4-dimethoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc([nH]c1=O)NCc2ccccc2)c3ccc(c(c3)OC)OC

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)OC)OC)NCc1ccccc1

InChI 1/C20H18N4O3/c1-26-16-9-8-14(10-17(16)27-2)18-15(11-21)19(25)24-20(23-18)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H2,22,23,24,25)/f/h22,24H

InChI_3D 1S/C20H18N4O3/c1-26-16-9-8-14(10-17(16)27-2)18-15(11-21)19(25)24-20(23-18)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H2,22,23,24,25)

AuxInfo 1/1/N:18,19,2,3,4,6,7,5,8,9,1,20,11,10,14,12,13,15,16,17,21,24,22,23,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s1;s10d14;s14;;;;s11;t1;s15d17;s16s17;s17s20;d16;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:-.8653,-.5012,0;2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;1.7327,-1.9989,0;3.477,4.0078,0;1.742,4.0128,0;1.7371,-2.9989,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7399,-4.9989,0;-.8707,-4.5079,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.6153,6.013,0;3.9133,5.2624,0;1.313,5.2699,0;2.1654,-1.7482,0;3.91,3.7578,0;1.3076,3.7653,0;2.1708,-3.2476,0;-.435,-1.7508,0;1.988,-4.5648,0;1.4918,-5.433,0;2.174,-5.247,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;3.0346,1.2513,0;

Duplicates CHEMBL5197428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.sdf

Formula	C₂₀H₁₈N₄O₃
MW	362.39
InChIKey	IUJLAFCNAJCFHT-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.01088
PSA	100.03
MR	101.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.37543
PM7_Total_Energy_ev	-4328.20367
PM7_Electronic_Energy_ev	-32987.31287
PM7_Dipole_Debye	9.91039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	390.1
PM7_COSMO_Volue_cubic_ang	425.87
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	2.9557509749122577
OPENEYE_Name	2-(benzylamino)-4-(3,4-dimethoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)NCc2ccccc2)c3ccc(c(c3)OC)OC
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)OC)OC)NCc1ccccc1
InChI	1/C20H18N4O3/c1-26-16-9-8-14(10-17(16)27-2)18-15(11-21)19(25)24-20(23-18)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H2,22,23,24,25)/f/h22,24H
InChI_3D	1S/C20H18N4O3/c1-26-16-9-8-14(10-17(16)27-2)18-15(11-21)19(25)24-20(23-18)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H2,22,23,24,25)
AuxInfo	1/1/N:18,19,2,3,4,6,7,5,8,9,1,20,11,10,14,12,13,15,16,17,21,24,22,23,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s1;s10d14;s14;;;;s11;t1;s15d17;s16s17;s17s20;d16;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:-.8653,-.5012,0;2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;1.7327,-1.9989,0;3.477,4.0078,0;1.742,4.0128,0;1.7371,-2.9989,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7399,-4.9989,0;-.8707,-4.5079,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.6153,6.013,0;3.9133,5.2624,0;1.313,5.2699,0;2.1654,-1.7482,0;3.91,3.7578,0;1.3076,3.7653,0;2.1708,-3.2476,0;-.435,-1.7508,0;1.988,-4.5648,0;1.4918,-5.433,0;2.174,-5.247,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197428.sdf