CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187369 (2529276)

Formula C₁₃H₁₁Cl₂N₃O₃

MW 328.15

InChIKey HARJZNXLTYNFLO-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

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 1.84

logP 2.4116

PSA 95.08

MR 79.3499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.92731

PM7_Total_Energy_ev -3723.66704

PM7_Electronic_Energy_ev -24158.14571

PM7_Dipole_Debye 5.44989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 317.27

PM7_COSMO_Volue_cubic_ang 341.55

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.3467870194589464

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

SMILES c1cc(c(cc1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)Cl)Cl

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

InChI 1/C13H11Cl2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)9(15)4-7/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)/f/h16,18H

InChI_3D 1S/C13H11Cl2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)9(15)4-7/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)

AuxInfo 1/1/N:12,1,2,3,13,10,4,5,6,8,7,11,9,20,21,16,14,15,19,18,17/F:m/rA:32nCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s8;s10;s4;s8d10;s9s10;s11s13;d9;d11;s7;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s15;s16;s19;/rC:2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;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;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5187369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.sdf

Formula	C₁₃H₁₁Cl₂N₃O₃
MW	328.15
InChIKey	HARJZNXLTYNFLO-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
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	1.84
logP	2.4116
PSA	95.08
MR	79.3499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.92731
PM7_Total_Energy_ev	-3723.66704
PM7_Electronic_Energy_ev	-24158.14571
PM7_Dipole_Debye	5.44989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	317.27
PM7_COSMO_Volue_cubic_ang	341.55
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.3467870194589464
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-5-hydroxy-2-methyl-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(c(cc1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)Cl)Cl
Canonical_SMILES	O=C(c1nc(C)[nH]c(=O)c1O)NCc1ccc(c(c1)Cl)Cl
InChI	1/C13H11Cl2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)9(15)4-7/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)/f/h16,18H
InChI_3D	1S/C13H11Cl2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)9(15)4-7/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)
AuxInfo	1/1/N:12,1,2,3,13,10,4,5,6,8,7,11,9,20,21,16,14,15,19,18,17/F:m/rA:32nCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s8;s10;s4;s8d10;s9s10;s11s13;d9;d11;s7;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s15;s16;s19;/rC:2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;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;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5187369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187369.sdf