CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15261 (12345)

Formula C₂₀H₁₈ClF₃N₂O₆

MW 474.82

InChIKey JEDYYFXHPAIBGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 2.873

PSA 96.6

MR 108.543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.20003

PM7_Total_Energy_ev -6507.67273

PM7_Electronic_Energy_ev -49705.78538

PM7_Dipole_Debye 5.73982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 435.67

PM7_COSMO_Volue_cubic_ang 506.33

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.6175

PM7_Electronigativity_ev 5.6175

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.878125384048175

OPENEYE_Name (2-allyloxy-1,1-dimethyl-2-oxo-ethyl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

SMILES c1cc(c(cc1n2c(=O)cc(n(c2=O)C)C(F)(F)F)C(=O)OC(C(=O)OCC=C)(C)C)Cl

Canonical_SMILES C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C

InChI 1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

InChI_3D 1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

AuxInfo 1/0/N:11,15,16,17,12,1,2,18,3,7,5,4,6,8,9,13,14,10,20,19,32,29,30,31,22,21,23,25,26,24,28,27/E:(2,3)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;;d11;s4;;;;;s12;s8;s14s15s16;s5s9s10;s8s10s17;d9;d10;d13;d14;s13s20;s14s18;s19;s19;s19;s6;s1;s2;s3;s7;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:3.4654,.0001,0;4.3353,-.5037,0;2.5958,-1.5012,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.4186,-6.2159,0;-.9149,-5.3521,0;3.4613,-3.005,0;1.5888,-4.4969,0;2.5845,-5.5012,0;3.5888,-4.5056,0;.8674,2.5126,0;.0851,-5.3564,0;-1.5181,1.8757,0;2.5888,-4.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3252,-3.5088,0;1.0926,-3.6287,0;2.5932,-3.5013,0;1.0851,-5.3608,0;-2.0156,1.0083,0;-1.0206,2.7432,0;-2.3855,2.3732,0;5.2051,-2.01,0;3.4654,.5001,0;4.7679,-.253,0;2.1621,-1.75,0;-.4327,-.2506,0;-1.9186,-6.2138,0;-1.1705,-6.65,0;-1.163,-4.918,0;3.0845,-5.5034,0;2.0845,-5.4991,0;2.5823,-6.0012,0;3.591,-4.0056,0;3.5867,-5.0056,0;4.0888,-4.5077,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.0873,-4.8564,0;.0829,-5.8564,0;

Duplicates DB15261

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.sdf

Formula	C₂₀H₁₈ClF₃N₂O₆
MW	474.82
InChIKey	JEDYYFXHPAIBGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	2.873
PSA	96.6
MR	108.543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.20003
PM7_Total_Energy_ev	-6507.67273
PM7_Electronic_Energy_ev	-49705.78538
PM7_Dipole_Debye	5.73982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	435.67
PM7_COSMO_Volue_cubic_ang	506.33
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.6175
PM7_Electronigativity_ev	5.6175
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.878125384048175
OPENEYE_Name	(2-allyloxy-1,1-dimethyl-2-oxo-ethyl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILES	c1cc(c(cc1n2c(=O)cc(n(c2=O)C)C(F)(F)F)C(=O)OC(C(=O)OCC=C)(C)C)Cl
Canonical_SMILES	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C
InChI	1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
InChI_3D	1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
AuxInfo	1/0/N:11,15,16,17,12,1,2,18,3,7,5,4,6,8,9,13,14,10,20,19,32,29,30,31,22,21,23,25,26,24,28,27/E:(2,3)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;;d11;s4;;;;;s12;s8;s14s15s16;s5s9s10;s8s10s17;d9;d10;d13;d14;s13s20;s14s18;s19;s19;s19;s6;s1;s2;s3;s7;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:3.4654,.0001,0;4.3353,-.5037,0;2.5958,-1.5012,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.4186,-6.2159,0;-.9149,-5.3521,0;3.4613,-3.005,0;1.5888,-4.4969,0;2.5845,-5.5012,0;3.5888,-4.5056,0;.8674,2.5126,0;.0851,-5.3564,0;-1.5181,1.8757,0;2.5888,-4.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3252,-3.5088,0;1.0926,-3.6287,0;2.5932,-3.5013,0;1.0851,-5.3608,0;-2.0156,1.0083,0;-1.0206,2.7432,0;-2.3855,2.3732,0;5.2051,-2.01,0;3.4654,.5001,0;4.7679,-.253,0;2.1621,-1.75,0;-.4327,-.2506,0;-1.9186,-6.2138,0;-1.1705,-6.65,0;-1.163,-4.918,0;3.0845,-5.5034,0;2.0845,-5.4991,0;2.5823,-6.0012,0;3.591,-4.0056,0;3.5867,-5.0056,0;4.0888,-4.5077,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.0873,-4.8564,0;.0829,-5.8564,0;
Duplicates	DB15261
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15261.sdf