CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187506 (2529428)

Formula C₂₃H₁₉ClFN₃O₄

MW 455.87

InChIKey JCVZNQISLPMQMO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.7411

PSA 93.33

MR 120.347

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.24004

PM7_Total_Energy_ev -5552.69895

PM7_Electronic_Energy_ev -45211.08956

PM7_Dipole_Debye 4.06104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 431.57

PM7_COSMO_Volue_cubic_ang 509.03

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.876200417280314

OPENEYE_Name ~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-3-(2-fluorophenyl)propanamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccccc2F)Cl)c3cccc(c3)O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)CCc1ccccc1F

InChI 1/C23H19ClFN3O4/c1-27-22(31)20(26-19(30)12-11-16-8-2-3-10-18(16)25)21(24)28(23(27)32)13-5-7-15-6-4-9-17(29)14-15/h2-4,6,8-10,14,29H,11-13H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C23H19ClFN3O4/c1-27-22(31)20(26-19(30)12-11-16-8-2-3-10-18(16)25)21(24)28(23(27)32)13-5-7-15-6-4-9-17(29)14-15/h2-4,6,8-10,14,29H,11-13H2,1H3,(H,26,30)

AuxInfo 1/1/N:20,3,4,5,2,6,1,7,8,9,22,23,21,10,11,12,13,14,19,15,16,17,18,32,31,26,25,24,30,29,27,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s5;s4;;s1s6d10;d7;d8s10;d9s12;;d15;s15;;;;s2;s12;s19s22;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s13;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:.8674,4.5126,0;.8674,3.5126,0;-4.3209,-4.5112,0;-5.1906,-4.0175,0;-.0023,7.0139,0;.0021,6.0139,0;-3.4556,-4.01,0;.8675,7.5178,0;-5.1949,-3.0123,0;1.7372,6.0165,0;.8674,5.5126,0;-3.4599,-3.0048,0;1.7417,7.0216,0;-4.3296,-2.5009,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;2.607,7.5229,0;-4.334,-1.5009,0;-.8675,1.5026,0;-4.3188,-5.0112,0;-5.6221,-4.27,0;-.436,7.2626,0;-.4306,5.7632,0;-3.0219,-4.2587,0;.8653,8.0178,0;-5.6298,-2.7655,0;2.1698,5.7658,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-1.2987,-.2518,0;2.6062,8.0229,0;

Duplicates CHEMBL5187506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.sdf

Formula	C₂₃H₁₉ClFN₃O₄
MW	455.87
InChIKey	JCVZNQISLPMQMO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.7411
PSA	93.33
MR	120.347
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.24004
PM7_Total_Energy_ev	-5552.69895
PM7_Electronic_Energy_ev	-45211.08956
PM7_Dipole_Debye	4.06104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	431.57
PM7_COSMO_Volue_cubic_ang	509.03
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.876200417280314
OPENEYE_Name	~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-3-(2-fluorophenyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccccc2F)Cl)c3cccc(c3)O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)CCc1ccccc1F
InChI	1/C23H19ClFN3O4/c1-27-22(31)20(26-19(30)12-11-16-8-2-3-10-18(16)25)21(24)28(23(27)32)13-5-7-15-6-4-9-17(29)14-15/h2-4,6,8-10,14,29H,11-13H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C23H19ClFN3O4/c1-27-22(31)20(26-19(30)12-11-16-8-2-3-10-18(16)25)21(24)28(23(27)32)13-5-7-15-6-4-9-17(29)14-15/h2-4,6,8-10,14,29H,11-13H2,1H3,(H,26,30)
AuxInfo	1/1/N:20,3,4,5,2,6,1,7,8,9,22,23,21,10,11,12,13,14,19,15,16,17,18,32,31,26,25,24,30,29,27,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s5;s4;;s1s6d10;d7;d8s10;d9s12;;d15;s15;;;;s2;s12;s19s22;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s13;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:.8674,4.5126,0;.8674,3.5126,0;-4.3209,-4.5112,0;-5.1906,-4.0175,0;-.0023,7.0139,0;.0021,6.0139,0;-3.4556,-4.01,0;.8675,7.5178,0;-5.1949,-3.0123,0;1.7372,6.0165,0;.8674,5.5126,0;-3.4599,-3.0048,0;1.7417,7.0216,0;-4.3296,-2.5009,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;2.607,7.5229,0;-4.334,-1.5009,0;-.8675,1.5026,0;-4.3188,-5.0112,0;-5.6221,-4.27,0;-.436,7.2626,0;-.4306,5.7632,0;-3.0219,-4.2587,0;.8653,8.0178,0;-5.6298,-2.7655,0;2.1698,5.7658,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-1.2987,-.2518,0;2.6062,8.0229,0;
Duplicates	CHEMBL5187506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187506.sdf