CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04552 (4858)

Formula C₁₃H₉F₃N₂O₂

MW 282.23

InChIKey JZFPYUNJRRFVQU-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

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 0.77

logP 3.6152

PSA 62.22

MR 65.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.71344

PM7_Total_Energy_ev -4078.71749

PM7_Electronic_Energy_ev -23312.0716

PM7_Dipole_Debye 4.8961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 275.56

PM7_COSMO_Volue_cubic_ang 294.94

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.3793780193236715

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

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

Canonical_SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F

InChI 1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/f/h18-19H

InChI_3D 1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,4,5,3,7,6,9,10,8,11,12,13,18,19,20,14,15,16,17/E:(14,15,16)(19,20)/F:1,2,4,5,3,7,6,9,10,8,11,12,13,18,19,20,14,15,17,16/E:(14,15,16)/rA:29nCCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;s9;d7s11;s10s11;d12;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s15;s17;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;3.4767,5.0092,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.9754,4.1424,0;2.978,5.8759,0;4.3435,5.5079,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB04552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.sdf

Formula	C₁₃H₉F₃N₂O₂
MW	282.23
InChIKey	JZFPYUNJRRFVQU-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
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	0.77
logP	3.6152
PSA	62.22
MR	65.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.71344
PM7_Total_Energy_ev	-4078.71749
PM7_Electronic_Energy_ev	-23312.0716
PM7_Dipole_Debye	4.8961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	275.56
PM7_COSMO_Volue_cubic_ang	294.94
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.3793780193236715
OPENEYE_Name	2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILES	c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
InChI	1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/f/h18-19H
InChI_3D	1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,4,5,3,7,6,9,10,8,11,12,13,18,19,20,14,15,16,17/E:(14,15,16)(19,20)/F:1,2,4,5,3,7,6,9,10,8,11,12,13,18,19,20,14,15,17,16/E:(14,15,16)/rA:29nCCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;s9;d7s11;s10s11;d12;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s15;s17;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;3.4767,5.0092,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.9754,4.1424,0;2.978,5.8759,0;4.3435,5.5079,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB04552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04552.sdf