CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185483 (2527271)

Formula C₁₃H₁₃N₃O₃

MW 259.26

InChIKey COMRFPCMBQSXQD-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

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 0.61

logP 1.1048

PSA 95.08

MR 69.3299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.02793

PM7_Total_Energy_ev -3216.69006

PM7_Electronic_Energy_ev -20620.12747

PM7_Dipole_Debye 6.80589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 281.04

PM7_COSMO_Volue_cubic_ang 296.52

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.1493953488372095

OPENEYE_Name ~{N}-benzyl-5-hydroxy-2-methyl-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2c(c(=O)[nH]c(n2)C)O

Canonical_SMILES O=C(c1nc(C)[nH]c(=O)c1O)NCc1ccccc1

InChI 1/C13H13N3O3/c1-8-15-10(11(17)13(19)16-8)12(18)14-7-9-5-3-2-4-6-9/h2-6,17H,7H2,1H3,(H,14,18)(H,15,16,19)/f/h14,16H

InChI_3D 1S/C13H13N3O3/c1-8-15-10(11(17)13(19)16-8)12(18)14-7-9-5-3-2-4-6-9/h2-6,17H,7H2,1H3,(H,14,18)(H,15,16,19)

AuxInfo 1/1/N:12,1,2,3,4,5,13,10,6,8,7,11,9,16,14,15,19,18,17/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s10;s6;s8d10;s9s10;s11s13;d9;d11;s7;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s15;s16;s19;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;;.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;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;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 CHEMBL5185483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.sdf

Formula	C₁₃H₁₃N₃O₃
MW	259.26
InChIKey	COMRFPCMBQSXQD-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
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	0.61
logP	1.1048
PSA	95.08
MR	69.3299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.02793
PM7_Total_Energy_ev	-3216.69006
PM7_Electronic_Energy_ev	-20620.12747
PM7_Dipole_Debye	6.80589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	281.04
PM7_COSMO_Volue_cubic_ang	296.52
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.1493953488372095
OPENEYE_Name	~{N}-benzyl-5-hydroxy-2-methyl-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2c(c(=O)[nH]c(n2)C)O
Canonical_SMILES	O=C(c1nc(C)[nH]c(=O)c1O)NCc1ccccc1
InChI	1/C13H13N3O3/c1-8-15-10(11(17)13(19)16-8)12(18)14-7-9-5-3-2-4-6-9/h2-6,17H,7H2,1H3,(H,14,18)(H,15,16,19)/f/h14,16H
InChI_3D	1S/C13H13N3O3/c1-8-15-10(11(17)13(19)16-8)12(18)14-7-9-5-3-2-4-6-9/h2-6,17H,7H2,1H3,(H,14,18)(H,15,16,19)
AuxInfo	1/1/N:12,1,2,3,4,5,13,10,6,8,7,11,9,16,14,15,19,18,17/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s10;s6;s8d10;s9s10;s11s13;d9;d11;s7;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s15;s16;s19;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;;.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;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;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	CHEMBL5185483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185483.sdf