CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02179 (2439)

Formula C₁₄H₁₀F₃NO₂

MW 281.24

InChIKey ONKHJNFXJDEMNQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2202

PSA 49.33

MR 67.947

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.04718

PM7_Total_Energy_ev -4028.72443

PM7_Electronic_Energy_ev -24052.86589

PM7_Dipole_Debye 4.15225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 270.23

PM7_COSMO_Volue_cubic_ang 298.63

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.025350114781278

OPENEYE_Name 2-[2-(trifluoromethyl)anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2ccccc2C(F)(F)F

Canonical_SMILES OC(=O)c1ccccc1Nc1ccccc1C(F)(F)F

InChI 1/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)/f/h19H

InChI_3D 1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,17,16/E:(15,16,17)/rA:30nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-2.392,5.3931,0;-.8675,1.5027,0;-2.389,3.388,0;.8675,1.5027,0;-1.5215,4.8905,0;0,2.0104,0;-1.5155,3.8854,0;1.735,2.0001,0;-.6569,5.3931,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;-.1544,4.5285,0;-1.1595,6.2576,0;.2076,5.8956,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-2.3927,5.8931,0;-1.3012,1.7514,0;-2.3905,2.888,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB02179

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.sdf

Formula	C₁₄H₁₀F₃NO₂
MW	281.24
InChIKey	ONKHJNFXJDEMNQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2202
PSA	49.33
MR	67.947
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.04718
PM7_Total_Energy_ev	-4028.72443
PM7_Electronic_Energy_ev	-24052.86589
PM7_Dipole_Debye	4.15225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	270.23
PM7_COSMO_Volue_cubic_ang	298.63
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.025350114781278
OPENEYE_Name	2-[2-(trifluoromethyl)anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2ccccc2C(F)(F)F
Canonical_SMILES	OC(=O)c1ccccc1Nc1ccccc1C(F)(F)F
InChI	1/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)/f/h19H
InChI_3D	1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,17,16/E:(15,16,17)/rA:30nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-2.392,5.3931,0;-.8675,1.5027,0;-2.389,3.388,0;.8675,1.5027,0;-1.5215,4.8905,0;0,2.0104,0;-1.5155,3.8854,0;1.735,2.0001,0;-.6569,5.3931,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;-.1544,4.5285,0;-1.1595,6.2576,0;.2076,5.8956,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-2.3927,5.8931,0;-1.3012,1.7514,0;-2.3905,2.888,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB02179
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02179.sdf