CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190407 (2532626)

Formula C₂₂H₁₈ClN₃O₄

MW 423.86

InChIKey JESSMLLMUBZXLH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

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 2.89

logP 2.2119

PSA 93.33

MR 115.582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.74573

PM7_Total_Energy_ev -4950.49258

PM7_Electronic_Energy_ev -39483.90917

PM7_Dipole_Debye 4.26149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 419.63

PM7_COSMO_Volue_cubic_ang 480.61

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.935477396245059

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)Cc2ccccc2)Cl)c3cccc(c3)O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)Cc1ccccc1

InChI 1/C22H18ClN3O4/c1-25-21(29)19(24-18(28)14-16-7-3-2-4-8-16)20(23)26(22(25)30)12-6-10-15-9-5-11-17(27)13-15/h2-5,7-9,11,13,27H,12,14H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C22H18ClN3O4/c1-25-21(29)19(24-18(28)14-16-7-3-2-4-8-16)20(23)26(22(25)30)12-6-10-15-9-5-11-17(27)13-15/h2-5,7-9,11,13,27H,12,14H2,1H3,(H,24,28)

AuxInfo 1/1/N:20,3,4,5,6,2,8,9,7,1,10,21,11,22,12,13,14,19,15,16,17,18,30,25,24,23,29,28,26,27/E:(3,4)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;d15;s15;;;;s2;s13s19;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s25;s29;/rC:.8674,4.5126,0;.8674,3.5126,0;-4.3343,-3.5112,0;-4.3386,-2.5112,0;-3.469,-4.0125,0;-.0023,7.0139,0;.0021,6.0139,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;-2.5946,-2.5036,0;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;-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;2.607,7.5229,0;-.8675,1.5026,0;-4.7669,-3.7618,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-.436,7.2626,0;-.4306,5.7632,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;.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;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-1.2987,-.2518,0;2.6062,8.0229,0;

Duplicates CHEMBL5190407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.sdf

Formula	C₂₂H₁₈ClN₃O₄
MW	423.86
InChIKey	JESSMLLMUBZXLH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
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	2.89
logP	2.2119
PSA	93.33
MR	115.582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.74573
PM7_Total_Energy_ev	-4950.49258
PM7_Electronic_Energy_ev	-39483.90917
PM7_Dipole_Debye	4.26149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	419.63
PM7_COSMO_Volue_cubic_ang	480.61
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.935477396245059
OPENEYE_Name	~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-2-phenyl-acetamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)Cc2ccccc2)Cl)c3cccc(c3)O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C)Cc1ccccc1
InChI	1/C22H18ClN3O4/c1-25-21(29)19(24-18(28)14-16-7-3-2-4-8-16)20(23)26(22(25)30)12-6-10-15-9-5-11-17(27)13-15/h2-5,7-9,11,13,27H,12,14H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C22H18ClN3O4/c1-25-21(29)19(24-18(28)14-16-7-3-2-4-8-16)20(23)26(22(25)30)12-6-10-15-9-5-11-17(27)13-15/h2-5,7-9,11,13,27H,12,14H2,1H3,(H,24,28)
AuxInfo	1/1/N:20,3,4,5,6,2,8,9,7,1,10,21,11,22,12,13,14,19,15,16,17,18,30,25,24,23,29,28,26,27/E:(3,4)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;d15;s15;;;;s2;s13s19;s16s18s21;s17s18s20;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s25;s29;/rC:.8674,4.5126,0;.8674,3.5126,0;-4.3343,-3.5112,0;-4.3386,-2.5112,0;-3.469,-4.0125,0;-.0023,7.0139,0;.0021,6.0139,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;-2.5946,-2.5036,0;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;-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;2.607,7.5229,0;-.8675,1.5026,0;-4.7669,-3.7618,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-.436,7.2626,0;-.4306,5.7632,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;.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;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-1.2987,-.2518,0;2.6062,8.0229,0;
Duplicates	CHEMBL5190407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190407.sdf