CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188018 (2529960)

Formula C₁₈H₁₃Cl₂N₃O₃

MW 390.23

InChIKey DMEOUMIDYFXVLA-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

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 3.41

logP 3.7702

PSA 95.08

MR 99.8199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.82314

PM7_Total_Energy_ev -4364.07048

PM7_Electronic_Energy_ev -31703.03747

PM7_Dipole_Debye 6.85489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 376.72

PM7_COSMO_Volue_cubic_ang 415.76

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 3.668848783634353

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

SMILES c1ccc(cc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(c1nc([nH]c(=O)c1O)c1ccccc1)NCc1ccc(c(c1)Cl)Cl

InChI 1/C18H13Cl2N3O3/c19-12-7-6-10(8-13(12)20)9-21-17(25)14-15(24)18(26)23-16(22-14)11-4-2-1-3-5-11/h1-8,24H,9H2,(H,21,25)(H,22,23,26)/f/h21,23H

InChI_3D 1S/C18H13Cl2N3O3/c19-12-7-6-10(8-13(12)20)9-21-17(25)14-15(24)18(26)23-16(22-14)11-4-2-1-3-5-11/h1-8,24H,9H2,(H,21,25)(H,22,23,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,10,9,11,12,15,14,13,17,16,25,26,21,19,20,24,23,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;;d14;s14;s15;s10;d13s15;s13s16;s17s18;d16;d17;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;2.6023,1.5026,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;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;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5188018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.sdf

Formula	C₁₈H₁₃Cl₂N₃O₃
MW	390.23
InChIKey	DMEOUMIDYFXVLA-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
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	3.41
logP	3.7702
PSA	95.08
MR	99.8199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.82314
PM7_Total_Energy_ev	-4364.07048
PM7_Electronic_Energy_ev	-31703.03747
PM7_Dipole_Debye	6.85489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	376.72
PM7_COSMO_Volue_cubic_ang	415.76
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	3.668848783634353
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-phenyl-1~{H}-pyrimidine-4-carboxamide
SMILES	c1ccc(cc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(c1nc([nH]c(=O)c1O)c1ccccc1)NCc1ccc(c(c1)Cl)Cl
InChI	1/C18H13Cl2N3O3/c19-12-7-6-10(8-13(12)20)9-21-17(25)14-15(24)18(26)23-16(22-14)11-4-2-1-3-5-11/h1-8,24H,9H2,(H,21,25)(H,22,23,26)/f/h21,23H
InChI_3D	1S/C18H13Cl2N3O3/c19-12-7-6-10(8-13(12)20)9-21-17(25)14-15(24)18(26)23-16(22-14)11-4-2-1-3-5-11/h1-8,24H,9H2,(H,21,25)(H,22,23,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,10,9,11,12,15,14,13,17,16,25,26,21,19,20,24,23,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;;d14;s14;s15;s10;d13s15;s13s16;s17s18;d16;d17;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.5988,-4.4989,0;2.6031,-5.4989,0;.8636,-4.5015,0;2.6023,1.5026,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;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;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;3.0314,-4.2482,0;3.0368,-5.7476,0;.431,-4.2508,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5188018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188018.sdf