CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11518 (9252)

Formula C₁₄H₁₁F₃N₂O₂

MW 296.25

InChIKey NOOCSNJCXJYGPE-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.9236

PSA 62.22

MR 70.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.79556

PM7_Total_Energy_ev -4228.64687

PM7_Electronic_Energy_ev -25527.96083

PM7_Dipole_Debye 5.65015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 285.27

PM7_COSMO_Volue_cubic_ang 314.56

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.3263307793923382

OPENEYE_Name 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

SMILES c1cc(c(c(c1)Nc2c(cccn2)C(=O)O)C)C(F)(F)F

Canonical_SMILES OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F

InChI 1/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/f/h19-20H

InChI_3D 1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)

AuxInfo 1/1/N:13,1,2,3,4,5,6,9,7,8,10,11,12,14,19,20,21,15,16,17,18/E:(15,16,17)(20,21)/F:13,1,2,3,4,5,6,9,7,8,10,11,12,14,19,20,21,15,16,18,17/E:(15,16,17)/rA:32nCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d8;d5s9;d7;s7;s9;s8;d6s11;s10s11;d12;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s18;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;2.6069,3.5053,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,3.0053,0;4.1268,5.3832,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;4.6255,4.5164,0;3.6281,6.25,0;4.9935,5.8819,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;-1.3012,1.7514,0;3.223,2.5723,0;3.723,3.4383,0;3.906,2.7553,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB11518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.sdf

Formula	C₁₄H₁₁F₃N₂O₂
MW	296.25
InChIKey	NOOCSNJCXJYGPE-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.9236
PSA	62.22
MR	70.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.79556
PM7_Total_Energy_ev	-4228.64687
PM7_Electronic_Energy_ev	-25527.96083
PM7_Dipole_Debye	5.65015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	285.27
PM7_COSMO_Volue_cubic_ang	314.56
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.3263307793923382
OPENEYE_Name	2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILES	c1cc(c(c(c1)Nc2c(cccn2)C(=O)O)C)C(F)(F)F
Canonical_SMILES	OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F
InChI	1/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/f/h19-20H
InChI_3D	1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
AuxInfo	1/1/N:13,1,2,3,4,5,6,9,7,8,10,11,12,14,19,20,21,15,16,17,18/E:(15,16,17)(20,21)/F:13,1,2,3,4,5,6,9,7,8,10,11,12,14,19,20,21,15,16,18,17/E:(15,16,17)/rA:32nCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d8;d5s9;d7;s7;s9;s8;d6s11;s10s11;d12;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s18;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;2.6069,3.5053,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,3.0053,0;4.1268,5.3832,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;4.6255,4.5164,0;3.6281,6.25,0;4.9935,5.8819,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;-1.3012,1.7514,0;3.223,2.5723,0;3.723,3.4383,0;3.906,2.7553,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB11518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11518.sdf