CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05861 (5586)

Formula C₂₀H₁₇F₃N₂O₄

MW 406.36

InChIKey ONDYALNGTUAJDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.5481

PSA 71.77

MR 102.103

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.8279

PM7_Total_Energy_ev -5636.68467

PM7_Electronic_Energy_ev -41216.37495

PM7_Dipole_Debye 9.42828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 379.02

PM7_COSMO_Volue_cubic_ang 438.87

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.4362910203820025

OPENEYE_Name 4-hydroxy-5-methoxy-~{N},1-dimethyl-2-oxo-~{N}-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

SMILES c1cc2c(c(c1)OC)c(c(c(=O)n2C)C(=O)N(c3ccc(cc3)C(F)(F)F)C)O

Canonical_SMILES COc1cccc2c1c(O)c(C(=O)N(c1ccc(cc1)C(F)(F)F)C)c(=O)n2C

InChI 1/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3

InChI_3D 1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3

AuxInfo 1/0/N:18,17,19,1,4,7,2,3,5,6,9,11,10,12,8,14,13,16,15,20,27,28,29,22,21,25,24,23,26/E:(7,8)(9,10)(21,22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s8;d13;s14;s14;;;;s9;s10s15s17;s11s16s18;d15;d16;s13;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:0,1.0089,0;6.7167,-3.9083,0;7.5926,-2.4106,0;.8707,1.5185,0;5.849,-3.4008,0;6.7249,-1.9031,0;;1.7371,0,0;7.5841,-3.4106,0;1.7414,1.0089,0;5.8487,-2.3956,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;2.6154,2.5125,0;4.1167,-2.3859,0;.0063,-2.0002,0;8.4473,-3.9154,0;2.6125,1.5125,0;4.9855,-1.8908,0;4.3535,1.4968,0;5.8599,-.3957,0;2.5983,-1.5053,0;.8718,-1.4993,0;8.9521,-3.0522,0;7.9424,-4.7786,0;9.3105,-4.4203,0;-.4338,1.2576,0;6.7146,-4.4082,0;8.0274,-2.1637,0;.8707,2.0185,0;5.4153,-3.6496,0;6.7292,-1.4031,0;-.4326,-.2506,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.3642,-2.8203,0;3.8691,-1.9515,0;3.6823,-2.6335,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;2.1639,-1.7529,0;

Duplicates DB05861

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.sdf

Formula	C₂₀H₁₇F₃N₂O₄
MW	406.36
InChIKey	ONDYALNGTUAJDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.5481
PSA	71.77
MR	102.103
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.8279
PM7_Total_Energy_ev	-5636.68467
PM7_Electronic_Energy_ev	-41216.37495
PM7_Dipole_Debye	9.42828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	379.02
PM7_COSMO_Volue_cubic_ang	438.87
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.4362910203820025
OPENEYE_Name	4-hydroxy-5-methoxy-~{N},1-dimethyl-2-oxo-~{N}-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILES	c1cc2c(c(c1)OC)c(c(c(=O)n2C)C(=O)N(c3ccc(cc3)C(F)(F)F)C)O
Canonical_SMILES	COc1cccc2c1c(O)c(C(=O)N(c1ccc(cc1)C(F)(F)F)C)c(=O)n2C
InChI	1/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
InChI_3D	1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
AuxInfo	1/0/N:18,17,19,1,4,7,2,3,5,6,9,11,10,12,8,14,13,16,15,20,27,28,29,22,21,25,24,23,26/E:(7,8)(9,10)(21,22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s8;d13;s14;s14;;;;s9;s10s15s17;s11s16s18;d15;d16;s13;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:0,1.0089,0;6.7167,-3.9083,0;7.5926,-2.4106,0;.8707,1.5185,0;5.849,-3.4008,0;6.7249,-1.9031,0;;1.7371,0,0;7.5841,-3.4106,0;1.7414,1.0089,0;5.8487,-2.3956,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;2.6154,2.5125,0;4.1167,-2.3859,0;.0063,-2.0002,0;8.4473,-3.9154,0;2.6125,1.5125,0;4.9855,-1.8908,0;4.3535,1.4968,0;5.8599,-.3957,0;2.5983,-1.5053,0;.8718,-1.4993,0;8.9521,-3.0522,0;7.9424,-4.7786,0;9.3105,-4.4203,0;-.4338,1.2576,0;6.7146,-4.4082,0;8.0274,-2.1637,0;.8707,2.0185,0;5.4153,-3.6496,0;6.7292,-1.4031,0;-.4326,-.2506,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.3642,-2.8203,0;3.8691,-1.9515,0;3.6823,-2.6335,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;2.1639,-1.7529,0;
Duplicates	DB05861
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05861.sdf