CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02266 (2525)

Formula C₁₄H₁₀F₃NO₂

MW 281.24

InChIKey LPEPZBJOKDYZAD-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 -194.16558

PM7_Total_Energy_ev -4028.92959

PM7_Electronic_Energy_ev -23231.20368

PM7_Dipole_Debye 2.94477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 279.39

PM7_COSMO_Volue_cubic_ang 302.59

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.0536440546814547

OPENEYE_Name 2-[3-(trifluoromethyl)anilino]benzoic acid

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

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

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

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

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,17,16/E:(15,16,17)/rA:30nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;s10;s11s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;/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;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-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;.433,3.2604,0;3.0333,1.7463,0;

Duplicates DB02266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.sdf

Formula	C₁₄H₁₀F₃NO₂
MW	281.24
InChIKey	LPEPZBJOKDYZAD-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	-194.16558
PM7_Total_Energy_ev	-4028.92959
PM7_Electronic_Energy_ev	-23231.20368
PM7_Dipole_Debye	2.94477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	279.39
PM7_COSMO_Volue_cubic_ang	302.59
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.0536440546814547
OPENEYE_Name	2-[3-(trifluoromethyl)anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
InChI	1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/f/h19H
InChI_3D	1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,16,17/E:(15,16,17)(19,20)/F:1,2,3,5,7,4,6,8,10,11,9,12,13,14,18,19,20,15,17,16/E:(15,16,17)/rA:30nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;s10;s11s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;/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;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-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;.433,3.2604,0;3.0333,1.7463,0;
Duplicates	DB02266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02266.sdf