CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190600 (2532838)

Formula C₂₆H₂₆ClN₃O₄

MW 479.96

InChIKey RGENHOFHCIYDQT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

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 4.16

logP 3.7834

PSA 93.33

MR 134.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.04372

PM7_Total_Energy_ev -5550.61964

PM7_Electronic_Energy_ev -51853.59261

PM7_Dipole_Debye 6.01017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 440.1

PM7_COSMO_Volue_cubic_ang 573.72

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.7532854447606088

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

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

Canonical_SMILES CCCn1c(=O)c(NC(=O)CCc2ccc(cc2)C)c(n(c1=O)CC#Cc1ccc(cc1)O)Cl

InChI 1/C26H26ClN3O4/c1-3-16-30-25(33)23(28-22(32)15-12-20-8-6-18(2)7-9-20)24(27)29(26(30)34)17-4-5-19-10-13-21(31)14-11-19/h6-11,13-14,31H,3,12,15-17H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H26ClN3O4/c1-3-16-30-25(33)23(28-22(32)15-12-20-8-6-18(2)7-9-20)24(27)29(26(30)34)17-4-5-19-10-13-21(31)14-11-19/h6-11,13-14,31H,3,12,15-17H2,1-2H3,(H,28,32)

AuxInfo 1/1/N:21,20,25,2,1,5,6,7,8,3,4,23,9,10,24,26,22,12,11,13,14,19,15,16,17,18,34,29,27,28,33,32,30,31/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;s12;;s2;s13;s19s23;s21;s25;s16s18s22;s17s18s26;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/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;4.3308,-1.5036,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;3.4655,-1.0024,0;2.6001,-.5012,0;.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;4.5814,-1.0709,0;4.0802,-1.9363,0;4.7635,-1.7542,0;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;3.2149,-1.4351,0;3.7161,-.5697,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.2987,-.2518,0;.4344,8.773,0;

Duplicates CHEMBL5190600

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.sdf

Formula	C₂₆H₂₆ClN₃O₄
MW	479.96
InChIKey	RGENHOFHCIYDQT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
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	4.16
logP	3.7834
PSA	93.33
MR	134.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.04372
PM7_Total_Energy_ev	-5550.61964
PM7_Electronic_Energy_ev	-51853.59261
PM7_Dipole_Debye	6.01017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	440.1
PM7_COSMO_Volue_cubic_ang	573.72
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.7532854447606088
OPENEYE_Name	~{N}-[6-chloro-1-[3-(4-hydroxyphenyl)prop-2-ynyl]-2,4-dioxo-3-propyl-pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)CCC)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(cc3)O
Canonical_SMILES	CCCn1c(=O)c(NC(=O)CCc2ccc(cc2)C)c(n(c1=O)CC#Cc1ccc(cc1)O)Cl
InChI	1/C26H26ClN3O4/c1-3-16-30-25(33)23(28-22(32)15-12-20-8-6-18(2)7-9-20)24(27)29(26(30)34)17-4-5-19-10-13-21(31)14-11-19/h6-11,13-14,31H,3,12,15-17H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H26ClN3O4/c1-3-16-30-25(33)23(28-22(32)15-12-20-8-6-18(2)7-9-20)24(27)29(26(30)34)17-4-5-19-10-13-21(31)14-11-19/h6-11,13-14,31H,3,12,15-17H2,1-2H3,(H,28,32)
AuxInfo	1/1/N:21,20,25,2,1,5,6,7,8,3,4,23,9,10,24,26,22,12,11,13,14,19,15,16,17,18,34,29,27,28,33,32,30,31/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;s12;;s2;s13;s19s23;s21;s25;s16s18s22;s17s18s26;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/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;4.3308,-1.5036,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;3.4655,-1.0024,0;2.6001,-.5012,0;.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;4.5814,-1.0709,0;4.0802,-1.9363,0;4.7635,-1.7542,0;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;3.2149,-1.4351,0;3.7161,-.5697,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.2987,-.2518,0;.4344,8.773,0;
Duplicates	CHEMBL5190600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190600.sdf