CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191219 (105061)

Formula C₁₉H₁₂ClF₄N₃O₆

MW 489.77

InChIKey XZWQUPYFQIJUQZ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9982

PSA 112.65

MR 104.913

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.09762

PM7_Total_Energy_ev -6954.76811

PM7_Electronic_Energy_ev -52187.4489

PM7_Dipole_Debye 5.67657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 418.31

PM7_COSMO_Volue_cubic_ang 485.65

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.5205

PM7_Electronigativity_ev 5.5205

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.7666444506241503

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

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

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

InChI 1/C19H12ClF4N3O6/c1-26-14(19(22,23)24)7-15(28)27(18(26)31)11-6-13(9(20)5-10(11)21)33-12-3-2-4-25-17(12)32-8-16(29)30/h2-7H,8H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C19H12ClF4N3O6/c1-26-14(19(22,23)24)7-15(28)27(18(26)31)11-6-13(9(20)5-10(11)21)33-12-3-2-4-25-17(12)32-8-16(29)30/h2-7H,8H2,1H3,(H,29,30)

AuxInfo 1/1/N:17,1,2,5,4,3,12,18,10,9,6,7,8,13,14,16,11,15,19,33,29,30,31,32,20,22,21,23,25,26,24,28,27/E:(22,23,24)(29,30)/F:17,1,2,5,4,3,12,18,10,9,6,7,8,13,14,16,11,15,19,33,29,30,31,32,20,22,21,23,26,25,24,28,27/E:(22,23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFClHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d7;;d12;s12;;;;s16;s13;d5s11;s6s14s15;s13s15s17;d14;d15;d16;s16;s7s8;s11s18;s9;s19;s19;s19;s10;s1;s2;s3;s4;s5;s12;s17;s17;s17;s18;s18;s26;/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;2.3915,4.3732,0;7.811,.4735,0;2.3886,3.3732,0;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;3.259,4.8707,0;1.527,4.8758,0;1.7328,-.0038,0;2.3856,2.3732,0;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;8.0585,.039,0;7.5635,.9079,0;8.2455,.721,0;2.8886,3.3717,0;1.8886,3.3747,0;1.5284,5.3758,0;

Duplicates ChEBI191219

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.sdf

Formula	C₁₉H₁₂ClF₄N₃O₆
MW	489.77
InChIKey	XZWQUPYFQIJUQZ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9982
PSA	112.65
MR	104.913
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.09762
PM7_Total_Energy_ev	-6954.76811
PM7_Electronic_Energy_ev	-52187.4489
PM7_Dipole_Debye	5.67657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	418.31
PM7_COSMO_Volue_cubic_ang	485.65
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.5205
PM7_Electronigativity_ev	5.5205
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.7666444506241503
OPENEYE_Name	2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridyl]oxy]acetic acid
SMILES	c1cc(c(nc1)OCC(=O)O)Oc2cc(c(cc2Cl)F)n3c(=O)cc(n(c3=O)C)C(F)(F)F
Canonical_SMILES	OC(=O)COc1ncccc1Oc1cc(c(cc1Cl)F)n1c(=O)cc(n(c1=O)C)C(F)(F)F
InChI	1/C19H12ClF4N3O6/c1-26-14(19(22,23)24)7-15(28)27(18(26)31)11-6-13(9(20)5-10(11)21)33-12-3-2-4-25-17(12)32-8-16(29)30/h2-7H,8H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C19H12ClF4N3O6/c1-26-14(19(22,23)24)7-15(28)27(18(26)31)11-6-13(9(20)5-10(11)21)33-12-3-2-4-25-17(12)32-8-16(29)30/h2-7H,8H2,1H3,(H,29,30)
AuxInfo	1/1/N:17,1,2,5,4,3,12,18,10,9,6,7,8,13,14,16,11,15,19,33,29,30,31,32,20,22,21,23,25,26,24,28,27/E:(22,23,24)(29,30)/F:17,1,2,5,4,3,12,18,10,9,6,7,8,13,14,16,11,15,19,33,29,30,31,32,20,22,21,23,26,25,24,28,27/E:(22,23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFClHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d7;;d12;s12;;;;s16;s13;d5s11;s6s14s15;s13s15s17;d14;d15;d16;s16;s7s8;s11s18;s9;s19;s19;s19;s10;s1;s2;s3;s4;s5;s12;s17;s17;s17;s18;s18;s26;/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;2.3915,4.3732,0;7.811,.4735,0;2.3886,3.3732,0;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;3.259,4.8707,0;1.527,4.8758,0;1.7328,-.0038,0;2.3856,2.3732,0;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;8.0585,.039,0;7.5635,.9079,0;8.2455,.721,0;2.8886,3.3717,0;1.8886,3.3747,0;1.5284,5.3758,0;
Duplicates	ChEBI191219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191219.sdf