CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08984 (8612)

Formula C₁₈H₁₈F₃NO₄

MW 369.34

InChIKey XILVEPYQJIOVNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.6877

PSA 67.79

MR 88.935

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.37758

PM7_Total_Energy_ev -5217.72784

PM7_Electronic_Energy_ev -37490.45163

PM7_Dipole_Debye 4.99008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 348.97

PM7_COSMO_Volue_cubic_ang 412.19

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.8942932011331446

OPENEYE_Name 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate

SMILES c1ccc(c(c1)C(=O)OCCOCCO)Nc2cccc(c2)C(F)(F)F

Canonical_SMILES OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F

InChI 1/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2

InChI_3D 1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2

AuxInfo 1/0/N:1,2,3,5,7,4,6,14,16,17,15,8,10,11,9,12,13,18,24,25,26,19,21,20,23,22/E:(19,20,21)/rA:44nCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;;s14;s15;s10;s11s12;d13;s14;s13s15;s16s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;1.735,2.0001,0;6.937,3.9848,0;3.467,1.995,0;6.0695,3.4874,0;4.3345,2.4925,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;7.8045,4.4822,0;2.5995,1.4976,0;5.202,2.9899,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;7.1857,3.5511,0;6.6883,4.4186,0;3.2183,2.4288,0;3.7158,1.5613,0;5.8208,3.9211,0;6.3183,3.0536,0;4.5833,2.0587,0;4.0858,2.9262,0;.433,3.2604,0;8.2368,4.231,0;

Duplicates DB08984

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.sdf

Formula	C₁₈H₁₈F₃NO₄
MW	369.34
InChIKey	XILVEPYQJIOVNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.6877
PSA	67.79
MR	88.935
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.37758
PM7_Total_Energy_ev	-5217.72784
PM7_Electronic_Energy_ev	-37490.45163
PM7_Dipole_Debye	4.99008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	348.97
PM7_COSMO_Volue_cubic_ang	412.19
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.8942932011331446
OPENEYE_Name	2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCCOCCO)Nc2cccc(c2)C(F)(F)F
Canonical_SMILES	OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
InChI	1/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
InChI_3D	1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
AuxInfo	1/0/N:1,2,3,5,7,4,6,14,16,17,15,8,10,11,9,12,13,18,24,25,26,19,21,20,23,22/E:(19,20,21)/rA:44nCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;;s14;s15;s10;s11s12;d13;s14;s13s15;s16s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;1.735,2.0001,0;6.937,3.9848,0;3.467,1.995,0;6.0695,3.4874,0;4.3345,2.4925,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;7.8045,4.4822,0;2.5995,1.4976,0;5.202,2.9899,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;7.1857,3.5511,0;6.6883,4.4186,0;3.2183,2.4288,0;3.7158,1.5613,0;5.8208,3.9211,0;6.3183,3.0536,0;4.5833,2.0587,0;4.0858,2.9262,0;.433,3.2604,0;8.2368,4.231,0;
Duplicates	DB08984
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08984.sdf