CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190900 (2533164)

Formula C₁₆H₁₁F₂N₃O₃S

MW 363.34

InChIKey DGVUSEOYPYHYFW-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

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 2.08

logP 2.8031

PSA 123.32

MR 87.5929

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.57654

PM7_Total_Energy_ev -4665.19795

PM7_Electronic_Energy_ev -30900.47723

PM7_Dipole_Debye 6.81673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.778

PM7_COSMO_Area_square_ang 346.29

PM7_COSMO_Volue_cubic_ang 379.93

PM7_Electron_Affinity_ev 1.778

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.621

PM7_Electronigativity_ev 5.621

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 4.110804189435337

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

SMILES c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)F)F

Canonical_SMILES O=C(c1nc([nH]c(=O)c1O)c1cccs1)NCc1ccc(c(c1)F)F

InChI 1/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)/f/h19,21H

InChI_3D 1S/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)

AuxInfo 1/1/N:1,4,2,3,6,5,16,7,8,9,10,13,12,11,15,14,23,24,19,17,18,22,21,20,25/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOFFSHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;s10;;d12;s12;s13;s7;d11s13;s11s14;s15s16;d14;d15;s12;s8;s9;s6s10;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;s22;/rC:3.6908,2.705,0;2.5988,-4.4989,0;2.6031,-5.4989,0;2.7108,2.4983,0;.8636,-4.5015,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;2.6023,1.5026,0;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;3.5192,1.0923,0;3.8954,3.1612,0;3.0314,-4.2482,0;3.0368,-5.7476,0;2.3402,2.8338,0;.431,-4.2508,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5190900

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.sdf

Formula	C₁₆H₁₁F₂N₃O₃S
MW	363.34
InChIKey	DGVUSEOYPYHYFW-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
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	2.08
logP	2.8031
PSA	123.32
MR	87.5929
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.57654
PM7_Total_Energy_ev	-4665.19795
PM7_Electronic_Energy_ev	-30900.47723
PM7_Dipole_Debye	6.81673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.778
PM7_COSMO_Area_square_ang	346.29
PM7_COSMO_Volue_cubic_ang	379.93
PM7_Electron_Affinity_ev	1.778
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.621
PM7_Electronigativity_ev	5.621
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	4.110804189435337
OPENEYE_Name	~{N}-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-(2-thienyl)-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(c(c3)F)F
Canonical_SMILES	O=C(c1nc([nH]c(=O)c1O)c1cccs1)NCc1ccc(c(c1)F)F
InChI	1/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)/f/h19,21H
InChI_3D	1S/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)
AuxInfo	1/1/N:1,4,2,3,6,5,16,7,8,9,10,13,12,11,15,14,23,24,19,17,18,22,21,20,25/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOFFSHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;s10;;d12;s12;s13;s7;d11s13;s11s14;s15s16;d14;d15;s12;s8;s9;s6s10;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;s22;/rC:3.6908,2.705,0;2.5988,-4.4989,0;2.6031,-5.4989,0;2.7108,2.4983,0;.8636,-4.5015,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7333,-6.0028,0;.8592,-5.5066,0;2.6023,1.5026,0;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;3.5192,1.0923,0;3.8954,3.1612,0;3.0314,-4.2482,0;3.0368,-5.7476,0;2.3402,2.8338,0;.431,-4.2508,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5190900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190900.sdf