CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193372 (2535860)

Formula C₂₅H₂₄ClN₃O₄

MW 465.94

InChIKey DJLQGHJTMBEWHY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.2134

PSA 82.33

MR 129.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.9051

PM7_Total_Energy_ev -5400.16026

PM7_Electronic_Energy_ev -48901.83431

PM7_Dipole_Debye 6.94808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 427.55

PM7_COSMO_Volue_cubic_ang 551.08

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.7446343583714885

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C#CCn1c(Cl)c(NC(=O)CCc2ccc(cc2)C)c(=O)n(c1=O)C

InChI 1/C25H24ClN3O4/c1-17-6-8-19(9-7-17)12-15-21(30)27-22-23(26)29(25(32)28(2)24(22)31)16-4-5-18-10-13-20(33-3)14-11-18/h6-11,13-14H,12,15-16H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H24ClN3O4/c1-17-6-8-19(9-7-17)12-15-21(30)27-22-23(26)29(25(32)28(2)24(22)31)16-4-5-18-10-13-20(33-3)14-11-18/h6-11,13-14H,12,15-16H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:20,21,22,2,1,5,6,7,8,3,4,24,9,10,25,23,12,11,13,14,19,15,16,17,18,33,28,27,26,31,29,30,32/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;s12;;;s2;s13;s19s24;s16s18s23;s17s18s21;s15s19;d17;d18;d19;s14s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0001,6.0101,0;1.7349,6.0101,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.0014,9.023,0;.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;.8674,8.523,0;-.8675,1.5026,0;-.4327,5.7595,0;2.1676,5.7595,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.2486,8.59,0;.2514,9.456,0;-.4316,9.273,0;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;

Duplicates CHEMBL5193372

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.sdf

Formula	C₂₅H₂₄ClN₃O₄
MW	465.94
InChIKey	DJLQGHJTMBEWHY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.2134
PSA	82.33
MR	129.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.9051
PM7_Total_Energy_ev	-5400.16026
PM7_Electronic_Energy_ev	-48901.83431
PM7_Dipole_Debye	6.94808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	427.55
PM7_COSMO_Volue_cubic_ang	551.08
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.7446343583714885
OPENEYE_Name	~{N}-[6-chloro-1-[3-(4-methoxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C#CCn1c(Cl)c(NC(=O)CCc2ccc(cc2)C)c(=O)n(c1=O)C
InChI	1/C25H24ClN3O4/c1-17-6-8-19(9-7-17)12-15-21(30)27-22-23(26)29(25(32)28(2)24(22)31)16-4-5-18-10-13-20(33-3)14-11-18/h6-11,13-14H,12,15-16H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H24ClN3O4/c1-17-6-8-19(9-7-17)12-15-21(30)27-22-23(26)29(25(32)28(2)24(22)31)16-4-5-18-10-13-20(33-3)14-11-18/h6-11,13-14H,12,15-16H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:20,21,22,2,1,5,6,7,8,3,4,24,9,10,25,23,12,11,13,14,19,15,16,17,18,33,28,27,26,31,29,30,32/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;s12;;;s2;s13;s19s24;s16s18s23;s17s18s21;s15s19;d17;d18;d19;s14s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0001,6.0101,0;1.7349,6.0101,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.0014,9.023,0;.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;.8674,8.523,0;-.8675,1.5026,0;-.4327,5.7595,0;2.1676,5.7595,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.2486,8.59,0;.2514,9.456,0;-.4316,9.273,0;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;
Duplicates	CHEMBL5193372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193372.sdf