CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191978 (2534333)

Formula C₂₆H₂₅ClN₄O₄

MW 492.96

InChIKey PPKBCVREAMALFQ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.2362

PSA 102.2

MR 137.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.63533

PM7_Total_Energy_ev -5723.55769

PM7_Electronic_Energy_ev -52734.87756

PM7_Dipole_Debye 4.45487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 457.24

PM7_COSMO_Volue_cubic_ang 584.73

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.7812934782608694

OPENEYE_Name ~{N}-[1-[3-(4-acetamidophenyl)prop-2-ynyl]-6-chloro-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)NC(=O)C

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)NC(=O)C)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C26H25ClN4O4/c1-17-6-8-20(9-7-17)12-15-22(33)29-23-24(27)31(26(35)30(3)25(23)34)16-4-5-19-10-13-21(14-11-19)28-18(2)32/h6-11,13-14H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)/f/h28-29H

InChI_3D 1S/C26H25ClN4O4/c1-17-6-8-20(9-7-17)12-15-22(33)29-23-24(27)31(26(35)30(3)25(23)34)16-4-5-19-10-13-21(14-11-19)28-18(2)32/h6-11,13-14H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)

AuxInfo 1/1/N:21,22,23,2,1,5,6,7,8,3,4,25,9,10,26,24,12,19,11,13,14,20,15,16,17,18,35,29,30,28,27,33,34,31,32/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;;s12;s19;;s2;s13;s20s25;s16s18s24;s17s18s23;s14s19;s15s20;d17;d18;d19;d20;s16;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;.0014,9.023,0;-.864,-1.5012,0;-6.0649,-4.5136,0;.0014,10.023,0;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;.8674,8.523,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8646,8.523,0;.0028,-2,0;-.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;-.4986,10.023,0;.5014,10.023,0;.0014,10.523,0;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;1.3004,8.773,0;-1.2987,-.2518,0;

Duplicates CHEMBL5191978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.sdf

Formula	C₂₆H₂₅ClN₄O₄
MW	492.96
InChIKey	PPKBCVREAMALFQ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.2362
PSA	102.2
MR	137.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.63533
PM7_Total_Energy_ev	-5723.55769
PM7_Electronic_Energy_ev	-52734.87756
PM7_Dipole_Debye	4.45487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	457.24
PM7_COSMO_Volue_cubic_ang	584.73
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.7812934782608694
OPENEYE_Name	~{N}-[1-[3-(4-acetamidophenyl)prop-2-ynyl]-6-chloro-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)NC(=O)C
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)NC(=O)C)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C26H25ClN4O4/c1-17-6-8-20(9-7-17)12-15-22(33)29-23-24(27)31(26(35)30(3)25(23)34)16-4-5-19-10-13-21(14-11-19)28-18(2)32/h6-11,13-14H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)/f/h28-29H
InChI_3D	1S/C26H25ClN4O4/c1-17-6-8-20(9-7-17)12-15-22(33)29-23-24(27)31(26(35)30(3)25(23)34)16-4-5-19-10-13-21(14-11-19)28-18(2)32/h6-11,13-14H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)
AuxInfo	1/1/N:21,22,23,2,1,5,6,7,8,3,4,25,9,10,26,24,12,19,11,13,14,20,15,16,17,18,35,29,30,28,27,33,34,31,32/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;;s12;s19;;s2;s13;s20s25;s16s18s24;s17s18s23;s14s19;s15s20;d17;d18;d19;d20;s16;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;.0014,9.023,0;-.864,-1.5012,0;-6.0649,-4.5136,0;.0014,10.023,0;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;.8674,8.523,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8646,8.523,0;.0028,-2,0;-.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;-.4986,10.023,0;.5014,10.023,0;.0014,10.523,0;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;1.3004,8.773,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5191978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191978.sdf