CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192645 (2535054)

Formula C₂₀H₁₈ClFN₂O₄

MW 404.83

InChIKey AYBODGKAESOBOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.0677

PSA 70.3

MR 105.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.78498

PM7_Total_Energy_ev -4985.5512

PM7_Electronic_Energy_ev -37989.81765

PM7_Dipole_Debye 5.10901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 392.76

PM7_COSMO_Volue_cubic_ang 442.15

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.999461593004018

OPENEYE_Name 1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]-3-(2-fluoroethyl)quinazoline-2,4-dione

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CCF

Canonical_SMILES FCCn1c(=O)n(CC(=O)c2ccc(c(c2)Cl)OCC)c2c(c1=O)cccc2

InChI 1/C20H18ClFN2O4/c1-2-28-18-8-7-13(11-15(18)21)17(25)12-24-16-6-4-3-5-14(16)19(26)23(10-9-22)20(24)27/h3-8,11H,2,9-10,12H2,1H3

InChI_3D 1S/C20H18ClFN2O4/c1-2-28-18-8-7-13(11-15(18)21)17(25)12-24-16-6-4-3-5-14(16)19(26)23(10-9-22)20(24)27/h3-8,11H,2,9-10,12H2,1H3

AuxInfo 1/0/N:16,19,1,2,3,5,4,6,20,18,7,17,9,8,12,10,15,11,13,14,28,27,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;;s9;;s15;;s16;s18;s10s14s17;s13s14s18;d13;d14;d15;s11s19;s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;5.1943,5.0218,0;5.2044,4.0167,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;7.7959,4.5403,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9263,5.0342,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;6.0567,5.528,0;6.0728,-1.4979,0;6.0725,3.5203,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6794,4.5994,0;7.1732,5.4689,0;4.9567,-1.4308,0;5.4568,-.5648,0;

Duplicates CHEMBL5192645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.sdf

Formula	C₂₀H₁₈ClFN₂O₄
MW	404.83
InChIKey	AYBODGKAESOBOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.0677
PSA	70.3
MR	105.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.78498
PM7_Total_Energy_ev	-4985.5512
PM7_Electronic_Energy_ev	-37989.81765
PM7_Dipole_Debye	5.10901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	392.76
PM7_COSMO_Volue_cubic_ang	442.15
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.999461593004018
OPENEYE_Name	1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]-3-(2-fluoroethyl)quinazoline-2,4-dione
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CCF
Canonical_SMILES	FCCn1c(=O)n(CC(=O)c2ccc(c(c2)Cl)OCC)c2c(c1=O)cccc2
InChI	1/C20H18ClFN2O4/c1-2-28-18-8-7-13(11-15(18)21)17(25)12-24-16-6-4-3-5-14(16)19(26)23(10-9-22)20(24)27/h3-8,11H,2,9-10,12H2,1H3
InChI_3D	1S/C20H18ClFN2O4/c1-2-28-18-8-7-13(11-15(18)21)17(25)12-24-16-6-4-3-5-14(16)19(26)23(10-9-22)20(24)27/h3-8,11H,2,9-10,12H2,1H3
AuxInfo	1/0/N:16,19,1,2,3,5,4,6,20,18,7,17,9,8,12,10,15,11,13,14,28,27,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;;s9;;s15;;s16;s18;s10s14s17;s13s14s18;d13;d14;d15;s11s19;s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;5.1943,5.0218,0;5.2044,4.0167,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;7.7959,4.5403,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9263,5.0342,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;6.0567,5.528,0;6.0728,-1.4979,0;6.0725,3.5203,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6794,4.5994,0;7.1732,5.4689,0;4.9567,-1.4308,0;5.4568,-.5648,0;
Duplicates	CHEMBL5192645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192645.sdf