CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196945 (2539793)

Formula C₁₉H₂₀ClN₃O₆

MW 421.84

InChIKey FLLNAMPZTLCFCU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.6322

PSA 111.79

MR 107.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.42479

PM7_Total_Energy_ev -5199.00551

PM7_Electronic_Energy_ev -40154.79708

PM7_Dipole_Debye 5.74971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 424.36

PM7_COSMO_Volue_cubic_ang 474.59

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.784636679920477

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)COCCOC)Cl)c2cccc(c2)O

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

InChI 1/C19H20ClN3O6/c1-22-18(26)16(21-15(25)12-29-10-9-28-2)17(20)23(19(22)27)8-4-6-13-5-3-7-14(24)11-13/h3,5,7,11,24H,8-10,12H2,1-2H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H20ClN3O6/c1-22-18(26)16(21-15(25)12-29-10-9-28-2)17(20)23(19(22)27)8-4-6-13-5-3-7-14(24)11-13/h3,5,7,11,24H,8-10,12H2,1-2H3,(H,21,25)

AuxInfo 1/1/N:14,15,3,2,4,1,5,16,18,19,6,17,7,8,13,9,10,11,12,29,22,21,20,26,25,23,24,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;;;s2;s13;;s18;s10s12s16;s11s12s14;s9s13;d11;d12;d13;s8;s15s18;s17s19;s10;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s26;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;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;-6.0559,-4.5084,0;.8674,2.5126,0;-1.7293,-2.0024,0;-4.3253,-3.506,0;-3.46,-3.0048,0;.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;-5.1906,-4.0072,0;-2.5946,-2.5036,0;-.8675,1.5026,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-5.8054,-4.941,0;-6.3065,-4.0757,0;-6.4886,-4.759,0;1.3674,2.5126,0;.3674,2.5126,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-1.2987,-.2518,0;2.6062,8.0229,0;

Duplicates CHEMBL5196945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.sdf

Formula	C₁₉H₂₀ClN₃O₆
MW	421.84
InChIKey	FLLNAMPZTLCFCU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.6322
PSA	111.79
MR	107.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.42479
PM7_Total_Energy_ev	-5199.00551
PM7_Electronic_Energy_ev	-40154.79708
PM7_Dipole_Debye	5.74971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	424.36
PM7_COSMO_Volue_cubic_ang	474.59
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.784636679920477
OPENEYE_Name	~{N}-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxo-pyrimidin-5-yl]-2-(2-methoxyethoxy)acetamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)COCCOC)Cl)c2cccc(c2)O
Canonical_SMILES	COCCOCC(=O)Nc1c(Cl)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C
InChI	1/C19H20ClN3O6/c1-22-18(26)16(21-15(25)12-29-10-9-28-2)17(20)23(19(22)27)8-4-6-13-5-3-7-14(24)11-13/h3,5,7,11,24H,8-10,12H2,1-2H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H20ClN3O6/c1-22-18(26)16(21-15(25)12-29-10-9-28-2)17(20)23(19(22)27)8-4-6-13-5-3-7-14(24)11-13/h3,5,7,11,24H,8-10,12H2,1-2H3,(H,21,25)
AuxInfo	1/1/N:14,15,3,2,4,1,5,16,18,19,6,17,7,8,13,9,10,11,12,29,22,21,20,26,25,23,24,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;;;s2;s13;;s18;s10s12s16;s11s12s14;s9s13;d11;d12;d13;s8;s15s18;s17s19;s10;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s26;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;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;-6.0559,-4.5084,0;.8674,2.5126,0;-1.7293,-2.0024,0;-4.3253,-3.506,0;-3.46,-3.0048,0;.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;-5.1906,-4.0072,0;-2.5946,-2.5036,0;-.8675,1.5026,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-5.8054,-4.941,0;-6.3065,-4.0757,0;-6.4886,-4.759,0;1.3674,2.5126,0;.3674,2.5126,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-1.2987,-.2518,0;2.6062,8.0229,0;
Duplicates	CHEMBL5196945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196945.sdf