CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195132 (2537808)

Formula C₁₉H₁₅Cl₂N₃O₃

MW 404.25

InChIKey LDUPDVVTKUDANZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.694

PSA 95.08

MR 103.837

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.98825

PM7_Total_Energy_ev -4514.31351

PM7_Electronic_Energy_ev -34041.90457

PM7_Dipole_Debye 5.21215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 393.49

PM7_COSMO_Volue_cubic_ang 440.2

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 3.3075143500948765

OPENEYE_Name 2-benzyl-~{N}-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES c1ccc(cc1)Cc2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(c1nc(Cc2ccccc2)[nH]c(=O)c1O)NCc1ccc(c(c1)Cl)Cl

InChI 1/C19H15Cl2N3O3/c20-13-7-6-12(8-14(13)21)10-22-18(26)16-17(25)19(27)24-15(23-16)9-11-4-2-1-3-5-11/h1-8,25H,9-10H2,(H,22,26)(H,23,24,27)/f/h22,24H

InChI_3D 1S/C19H15Cl2N3O3/c20-13-7-6-12(8-14(13)21)10-22-18(26)16-17(25)19(27)24-15(23-16)9-11-4-2-1-3-5-11/h1-8,25H,9-10H2,(H,22,26)(H,23,24,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,16,14,13,17,15,26,27,22,20,21,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;s13;;s14;s9s16;s10;s14d16;s15s16;s17s19;d15;d17;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s22;s25;/rC:5.2137,3.0003,0;5.2137,2.0002,0;4.3505,3.5053,0;4.3417,1.5001,0;3.4786,3.0052,0;2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;3.4697,2.0001,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7377,-7.0027,0;-.0061,-6.0079,0;5.6474,3.249,0;5.6464,1.7496,0;4.3527,4.0053,0;4.3418,1.0001,0;3.047,3.2577,0;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;2.851,1.0689,0;2.3535,1.9363,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5195132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.sdf

Formula	C₁₉H₁₅Cl₂N₃O₃
MW	404.25
InChIKey	LDUPDVVTKUDANZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.694
PSA	95.08
MR	103.837
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.98825
PM7_Total_Energy_ev	-4514.31351
PM7_Electronic_Energy_ev	-34041.90457
PM7_Dipole_Debye	5.21215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	393.49
PM7_COSMO_Volue_cubic_ang	440.2
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	3.3075143500948765
OPENEYE_Name	2-benzyl-~{N}-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	c1ccc(cc1)Cc2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(c1nc(Cc2ccccc2)[nH]c(=O)c1O)NCc1ccc(c(c1)Cl)Cl
InChI	1/C19H15Cl2N3O3/c20-13-7-6-12(8-14(13)21)10-22-18(26)16-17(25)19(27)24-15(23-16)9-11-4-2-1-3-5-11/h1-8,25H,9-10H2,(H,22,26)(H,23,24,27)/f/h22,24H
InChI_3D	1S/C19H15Cl2N3O3/c20-13-7-6-12(8-14(13)21)10-22-18(26)16-17(25)19(27)24-15(23-16)9-11-4-2-1-3-5-11/h1-8,25H,9-10H2,(H,22,26)(H,23,24,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,16,14,13,17,15,26,27,22,20,21,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;s13;;s14;s9s16;s10;s14d16;s15s16;s17s19;d15;d17;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s22;s25;/rC:5.2137,3.0003,0;5.2137,2.0002,0;4.3505,3.5053,0;4.3417,1.5001,0;3.4786,3.0052,0;2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;3.4697,2.0001,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7377,-7.0027,0;-.0061,-6.0079,0;5.6474,3.249,0;5.6464,1.7496,0;4.3527,4.0053,0;4.3418,1.0001,0;3.047,3.2577,0;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;2.851,1.0689,0;2.3535,1.9363,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5195132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195132.sdf