CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192086 (2534455)

Formula C₂₄H₂₂ClN₃O₃

MW 435.91

InChIKey NNASHNUJRJVJBD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.2048

PSA 73.1

MR 123.332

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.72641

PM7_Total_Energy_ev -4955.23217

PM7_Electronic_Energy_ev -44160.8484

PM7_Dipole_Debye 5.30461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 399.54

PM7_COSMO_Volue_cubic_ang 520.87

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.7891048446974382

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccccc3

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C24H22ClN3O3/c1-17-10-12-19(13-11-17)14-15-20(29)26-21-22(25)28(24(31)27(2)23(21)30)16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H22ClN3O3/c1-17-10-12-19(13-11-17)14-15-20(29)26-21-22(25)28(24(31)27(2)23(21)30)16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:20,21,3,4,5,2,6,7,1,8,9,10,11,23,24,22,13,12,14,19,15,16,17,18,31,27,26,25,30,28,29/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s8d9;s10d11;;d15;s15;;;s13;;s2;s14;s19s23;s16s18s22;s17s18s21;s15s19;d17;d18;d19;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,4.5126,0;.8674,3.5126,0;.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;;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;.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;-.8675,1.5026,0;.8674,8.023,0;2.1676,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-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;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 CHEMBL5192086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.sdf

Formula	C₂₄H₂₂ClN₃O₃
MW	435.91
InChIKey	NNASHNUJRJVJBD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.2048
PSA	73.1
MR	123.332
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.72641
PM7_Total_Energy_ev	-4955.23217
PM7_Electronic_Energy_ev	-44160.8484
PM7_Dipole_Debye	5.30461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	399.54
PM7_COSMO_Volue_cubic_ang	520.87
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.7891048446974382
OPENEYE_Name	~{N}-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccccc3
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccccc2)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C24H22ClN3O3/c1-17-10-12-19(13-11-17)14-15-20(29)26-21-22(25)28(24(31)27(2)23(21)30)16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H22ClN3O3/c1-17-10-12-19(13-11-17)14-15-20(29)26-21-22(25)28(24(31)27(2)23(21)30)16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:20,21,3,4,5,2,6,7,1,8,9,10,11,23,24,22,13,12,14,19,15,16,17,18,31,27,26,25,30,28,29/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s8d9;s10d11;;d15;s15;;;s13;;s2;s14;s19s23;s16s18s22;s17s18s21;s15s19;d17;d18;d19;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,4.5126,0;.8674,3.5126,0;.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;;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;.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;-.8675,1.5026,0;.8674,8.023,0;2.1676,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-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;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	CHEMBL5192086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192086.sdf