CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186242 (2528076)

Formula C₂₄H₂₂ClN₃O₄

MW 451.91

InChIKey GTXLDLLMMRCJLA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

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 3.47

logP 2.9921

PSA 93.33

MR 125.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.54453

PM7_Total_Energy_ev -5250.41018

PM7_Electronic_Energy_ev -43716.62308

PM7_Dipole_Debye 4.0994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 459.71

PM7_COSMO_Volue_cubic_ang 526.18

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.9952126295017267

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCCc2ccccc2)Cl)c3cccc(c3)O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)CCCc1ccccc1

InChI 1/C24H22ClN3O4/c1-27-23(31)21(26-20(30)14-6-10-17-8-3-2-4-9-17)22(25)28(24(27)32)15-7-12-18-11-5-13-19(29)16-18/h2-5,8-9,11,13,16,29H,6,10,14-15H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H22ClN3O4/c1-27-23(31)21(26-20(30)14-6-10-17-8-3-2-4-9-17)22(25)28(24(27)32)15-7-12-18-11-5-13-19(29)16-18/h2-5,8-9,11,13,16,29H,6,10,14-15H2,1H3,(H,26,30)

AuxInfo 1/1/N:20,3,4,5,6,24,2,8,9,22,7,1,10,23,21,11,13,12,14,19,15,16,17,18,32,27,26,25,31,30,28,29/E:(3,4)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;d15;s15;;;;s2;s13;s19;s22s23;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s31;/rC:.8674,4.5126,0;.8674,3.5126,0;-6.0649,-4.5136,0;-6.0692,-3.5136,0;-5.1997,-5.0149,0;-.0023,7.0139,0;.0021,6.0139,0;-5.1994,-3.0098,0;-4.3298,-4.5111,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;-4.3253,-3.506,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;2.6001,-.5012,0;.8674,2.5126,0;-3.4599,-3.0048,0;-1.7293,-2.0024,0;-2.5946,-2.5036,0;.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;-.8675,1.5026,0;-6.4976,-4.7642,0;-6.503,-3.2648,0;-5.1997,-5.5149,0;-.436,7.2626,0;-.4306,5.7632,0;-5.2016,-2.5098,0;-3.8972,-4.7618,0;.8653,8.0178,0;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;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.2987,-.2518,0;2.6062,8.0229,0;

Duplicates CHEMBL5186242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.sdf

Formula	C₂₄H₂₂ClN₃O₄
MW	451.91
InChIKey	GTXLDLLMMRCJLA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
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	3.47
logP	2.9921
PSA	93.33
MR	125.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.54453
PM7_Total_Energy_ev	-5250.41018
PM7_Electronic_Energy_ev	-43716.62308
PM7_Dipole_Debye	4.0994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	459.71
PM7_COSMO_Volue_cubic_ang	526.18
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.9952126295017267
OPENEYE_Name	~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-4-phenyl-butanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCCc2ccccc2)Cl)c3cccc(c3)O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)CCCc1ccccc1
InChI	1/C24H22ClN3O4/c1-27-23(31)21(26-20(30)14-6-10-17-8-3-2-4-9-17)22(25)28(24(27)32)15-7-12-18-11-5-13-19(29)16-18/h2-5,8-9,11,13,16,29H,6,10,14-15H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H22ClN3O4/c1-27-23(31)21(26-20(30)14-6-10-17-8-3-2-4-9-17)22(25)28(24(27)32)15-7-12-18-11-5-13-19(29)16-18/h2-5,8-9,11,13,16,29H,6,10,14-15H2,1H3,(H,26,30)
AuxInfo	1/1/N:20,3,4,5,6,24,2,8,9,22,7,1,10,23,21,11,13,12,14,19,15,16,17,18,32,27,26,25,31,30,28,29/E:(3,4)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;d15;s15;;;;s2;s13;s19;s22s23;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s31;/rC:.8674,4.5126,0;.8674,3.5126,0;-6.0649,-4.5136,0;-6.0692,-3.5136,0;-5.1997,-5.0149,0;-.0023,7.0139,0;.0021,6.0139,0;-5.1994,-3.0098,0;-4.3298,-4.5111,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;-4.3253,-3.506,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;2.6001,-.5012,0;.8674,2.5126,0;-3.4599,-3.0048,0;-1.7293,-2.0024,0;-2.5946,-2.5036,0;.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;-.8675,1.5026,0;-6.4976,-4.7642,0;-6.503,-3.2648,0;-5.1997,-5.5149,0;-.436,7.2626,0;-.4306,5.7632,0;-5.2016,-2.5098,0;-3.8972,-4.7618,0;.8653,8.0178,0;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;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.2987,-.2518,0;2.6062,8.0229,0;
Duplicates	CHEMBL5186242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186242.sdf