CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191218 (105060)

Formula C₂₁H₁₆ClF₄N₃O₆

MW 517.83

InChIKey XPEVJXBWHXAUDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.4767

PSA 101.65

MR 114.04

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.17689

PM7_Total_Energy_ev -7254.38446

PM7_Electronic_Energy_ev -57013.38685

PM7_Dipole_Debye 5.81227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 456.9

PM7_COSMO_Volue_cubic_ang 529.98

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.6998962147451757

OPENEYE_Name ethyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridyl]oxy]acetate

SMILES c1cc(c(nc1)OCC(=O)OCC)Oc2cc(c(cc2Cl)F)n3c(=O)cc(n(c3=O)C)C(F)(F)F

Canonical_SMILES CCOC(=O)COc1ncccc1Oc1cc(c(cc1Cl)F)n1c(=O)cc(n(c1=O)C)C(F)(F)F

InChI 1/C21H16ClF4N3O6/c1-3-33-18(31)10-34-19-14(5-4-6-27-19)35-15-8-13(12(23)7-11(15)22)29-17(30)9-16(21(24,25)26)28(2)20(29)32/h4-9H,3,10H2,1-2H3

InChI_3D 1S/C21H16ClF4N3O6/c1-3-33-18(31)10-34-19-14(5-4-6-27-19)35-15-8-13(12(23)7-11(15)22)29-17(30)9-16(21(24,25)26)28(2)20(29)32/h4-9H,3,10H2,1-2H3

AuxInfo 1/0/N:17,18,20,1,2,5,4,3,12,19,10,9,6,7,8,13,14,16,11,15,21,35,31,32,33,34,22,24,23,25,27,26,30,29,28/E:(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d7;;d12;s12;;;;;s16;s17;s13;d5s11;s6s14s15;s13s15s18;d14;d15;d16;s7s8;s11s19;s16s20;s9;s21;s21;s21;s10;s1;s2;s3;s4;s5;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;3.4679,-.0114,0;3.4737,1.9937,0;-.8675,1.5027,0;4.3347,.4873,0;.8675,.4975,0;2.5995,.495,0;4.342,1.4873,0;2.598,1.5001,0;.8675,1.5027,0;6.0572,-1.5239,0;6.9305,-1.0264,0;5.1955,-1.0165,0;6.0718,.481,0;1.7409,4.0001,0;-.8586,3.5078,0;7.811,.4735,0;1.7379,3.0001,0;.0089,4.0052,0;8.4384,-1.9145,0;0,2.0104,0;5.1985,-.0165,0;6.9421,-.0215,0;4.3266,-1.5115,0;6.0747,1.481,0;2.6084,4.4976,0;1.7328,-.0038,0;1.735,2.0001,0;.8764,4.5027,0;5.2109,1.9822,0;7.9309,-2.7762,0;8.9459,-1.0528,0;9.3001,-2.422,0;1.7342,2.0039,0;-1.3001,.2469,0;0,-.5,0;3.4664,-.5114,0;3.4773,2.4937,0;-1.3012,1.7514,0;6.0536,-2.0239,0;-.6099,3.0741,0;-1.1074,3.9416,0;-1.2924,3.2591,0;8.0585,.039,0;7.5635,.9079,0;8.2455,.721,0;2.2379,2.9987,0;1.2379,3.0016,0;.2576,3.5715,0;-.2399,4.439,0;

Duplicates ChEBI191218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.sdf

Formula	C₂₁H₁₆ClF₄N₃O₆
MW	517.83
InChIKey	XPEVJXBWHXAUDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.4767
PSA	101.65
MR	114.04
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.17689
PM7_Total_Energy_ev	-7254.38446
PM7_Electronic_Energy_ev	-57013.38685
PM7_Dipole_Debye	5.81227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	456.9
PM7_COSMO_Volue_cubic_ang	529.98
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.6998962147451757
OPENEYE_Name	ethyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridyl]oxy]acetate
SMILES	c1cc(c(nc1)OCC(=O)OCC)Oc2cc(c(cc2Cl)F)n3c(=O)cc(n(c3=O)C)C(F)(F)F
Canonical_SMILES	CCOC(=O)COc1ncccc1Oc1cc(c(cc1Cl)F)n1c(=O)cc(n(c1=O)C)C(F)(F)F
InChI	1/C21H16ClF4N3O6/c1-3-33-18(31)10-34-19-14(5-4-6-27-19)35-15-8-13(12(23)7-11(15)22)29-17(30)9-16(21(24,25)26)28(2)20(29)32/h4-9H,3,10H2,1-2H3
InChI_3D	1S/C21H16ClF4N3O6/c1-3-33-18(31)10-34-19-14(5-4-6-27-19)35-15-8-13(12(23)7-11(15)22)29-17(30)9-16(21(24,25)26)28(2)20(29)32/h4-9H,3,10H2,1-2H3
AuxInfo	1/0/N:17,18,20,1,2,5,4,3,12,19,10,9,6,7,8,13,14,16,11,15,21,35,31,32,33,34,22,24,23,25,27,26,30,29,28/E:(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d7;;d12;s12;;;;;s16;s17;s13;d5s11;s6s14s15;s13s15s18;d14;d15;d16;s7s8;s11s19;s16s20;s9;s21;s21;s21;s10;s1;s2;s3;s4;s5;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;3.4679,-.0114,0;3.4737,1.9937,0;-.8675,1.5027,0;4.3347,.4873,0;.8675,.4975,0;2.5995,.495,0;4.342,1.4873,0;2.598,1.5001,0;.8675,1.5027,0;6.0572,-1.5239,0;6.9305,-1.0264,0;5.1955,-1.0165,0;6.0718,.481,0;1.7409,4.0001,0;-.8586,3.5078,0;7.811,.4735,0;1.7379,3.0001,0;.0089,4.0052,0;8.4384,-1.9145,0;0,2.0104,0;5.1985,-.0165,0;6.9421,-.0215,0;4.3266,-1.5115,0;6.0747,1.481,0;2.6084,4.4976,0;1.7328,-.0038,0;1.735,2.0001,0;.8764,4.5027,0;5.2109,1.9822,0;7.9309,-2.7762,0;8.9459,-1.0528,0;9.3001,-2.422,0;1.7342,2.0039,0;-1.3001,.2469,0;0,-.5,0;3.4664,-.5114,0;3.4773,2.4937,0;-1.3012,1.7514,0;6.0536,-2.0239,0;-.6099,3.0741,0;-1.1074,3.9416,0;-1.2924,3.2591,0;8.0585,.039,0;7.5635,.9079,0;8.2455,.721,0;2.2379,2.9987,0;1.2379,3.0016,0;.2576,3.5715,0;-.2399,4.439,0;
Duplicates	ChEBI191218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191218.sdf